{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 689225
• 分子式: C24H25ClN6O
• 平均质量: 448.9479
• 单一同位素质量: 448.17783713
• SMILES: c1(nc2n(c1CNCCCn1cncc1)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCCn1cncc1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25ClN6O/c25-20-6-7-22-28-23(24(32)30-12-8-18-4-1-2-5-19(18)15-30)21(31(22)16-20)14-26-9-3-11-29-13-10-27-17-29/h1-2,4-7,10,13,16-17,26H,3,8-9,11-12,14-15H2
• InChIKey: KAEYRHXEBNLWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(imidazol-1-yl)propyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1963416
• LogD (pH = 7.4): 0.8713746
• Log P: 2.257035
• 摩尔折射率: 127.0946 cm^3
• 极化性: 47.608948 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.49
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7