3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyrimidine

• ChemBase编号: 419673
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H16ClN5O/c1-11-17(25-8-3-7-21-19(25)22-11)18(26)24-9-6-15-13(10-24)12-4-2-5-14(20)16(12)23-15/h2-5,7-8,23H,6,9-10H2,1H3
• InChIKey: JZVVBGXOKDFGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyrimidine
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylimidazo[1,2-a]pyrimidine
• 别名: 6-chloro-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3150514
• LogD (pH = 7.4): 1.3151256
• Log P: 1.3151265
• 摩尔折射率: 101.9318 cm^3
• 极化性: 38.48404 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.27
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1