4-ethynyl-3-[3-fluoro-4-({2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}methyl)benzoyl]-N,N-dimethyl-1H-indole-1-carboxamide hydrochloride

• ChemBase编号: 153811
• 分子式: C28H23ClFN5O2
• 平均质量: 515.9659232
• 单一同位素质量: 515.1524309
• SMILES: Cc1nc2cnccc2n1Cc1ccc(cc1F)C(=O)c1cn(c2c1c(ccc2)C#C)C(=O)N(C)C.Cl
• Canonical SMILES: C#Cc1cccc2c1c(cn2C(=O)N(C)C)C(=O)c1ccc(c(c1)F)Cn1c(C)nc2c1ccnc2.Cl
• InChI: InChI=1S/C28H22FN5O2.ClH/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33;/h1,6-14,16H,15H2,2-4H3;1H
• InChIKey: AWRGBOKANQBIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethynyl-3-[3-fluoro-4-({2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}methyl)benzoyl]-N,N-dimethyl-1H-indole-1-carboxamide hydrochloride
• IUPAC传统名: 4-ethynyl-3-[3-fluoro-4-({2-methylimidazo[4,5-c]pyridin-1-yl}methyl)benzoyl]-N,N-dimethylindole-1-carboxamide hydrochloride
• 别名: 4-Ethynyl-N,N-dimethyl-3-[3-fluoro-4-[(2-methyl-1H-imidazo-[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-1-carboxamide hydrochloride; A-137491; ABT-491 hydrochloride

登记号

• CAS号: 189689-94-9
• MDL号: MFCD00945301
• PubChem SID: 162247950; 24724404
• PubChem CID: 154086

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.392854
• LogD (pH = 7.4): 3.3982441
• Log P: 3.3983135
• 摩尔折射率: 131.5527 cm^3
• 极化性: 52.679485 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: freely soluble22 mg/mL
• 外观: white
• 熔点: 170-178 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: >99% (HPLC)
• Empirical Formula (Hill Notation): C28H22N5O2F · HCl

详细说明

Sigma Aldrich - A9227

Biochem/physiol Actions
Highly potent, selective and orally active platelet-activating factor (PAF) receptor antagonist. Ki = 0.6 nM in human platelets.