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

• ChemBase编号: 709834
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C(C)C)CCOC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29ClN4O2/c1-17(2)27(12-13-31-3)16-21-23(26-22-9-8-20(25)15-29(21)22)24(30)28-11-10-18-6-4-5-7-19(18)14-28/h4-9,15,17H,10-14,16H2,1-3H3
• InChIKey: YZCBQQCGPBUAAZ-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}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9879003
• LogD (pH = 7.4): 2.7448912
• Log P: 3.3996038
• 摩尔折射率: 125.7943 cm^3
• 极化性: 47.494114 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5