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

• ChemBase编号: 833593
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC(C)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C23H27ClN4O/c1-16(2)12-26(3)15-20-22(25-21-9-8-19(24)14-28(20)21)23(29)27-11-10-17-6-4-5-7-18(17)13-27/h4-9,14,16H,10-13,15H2,1-3H3
• InChIKey: WNTSKWXHHZPLHQ-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}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0411505
• LogD (pH = 7.4): 2.7924721
• Log P: 3.9174995
• 摩尔折射率: 119.3276 cm^3
• 极化性: 44.956146 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.4
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4