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

• ChemBase编号: 490740
• 分子式: C23H23ClN6O
• 平均质量: 434.92132
• 单一同位素质量: 434.16218707
• SMILES: c1(nc2n(c1CNCCn1cncc1)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCn1cncc1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23ClN6O/c24-19-5-6-21-27-22(23(31)29-10-7-17-3-1-2-4-18(17)14-29)20(30(21)15-19)13-25-8-11-28-12-9-26-16-28/h1-6,9,12,15-16,25H,7-8,10-11,13-14H2
• InChIKey: ORUJEQUONQUULY-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-(1H-imidazol-1-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-(imidazol-1-yl)ethyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66041416
• LogD (pH = 7.4): 1.3585782
• Log P: 2.1970754
• 摩尔折射率: 122.2292 cm^3
• 极化性: 45.769962 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.09
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6