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

• ChemBase编号: 842288
• 分子式: C23H22ClN5OS
• 平均质量: 451.97168
• 单一同位素质量: 451.12335903
• SMILES: c1(nc2n(c1CNCCc1ncsc1)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1cscn1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H22ClN5OS/c24-18-5-6-21-27-22(23(30)28-10-8-16-3-1-2-4-17(16)12-28)20(29(21)13-18)11-25-9-7-19-14-31-15-26-19/h1-6,13-15,25H,7-12H2
• InChIKey: IYGCKBAMSRJOPC-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-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28112084
• LogD (pH = 7.4): 1.9884942
• Log P: 2.991899
• 摩尔折射率: 124.2869 cm^3
• 极化性: 46.736954 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.67
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6