6-chloro-N,N-dimethyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 316095
• 分子式: C22H27ClN6O
• 平均质量: 426.94238
• 单一同位素质量: 426.19348719
• SMILES: c1(nc2n(c1CNCCc1nc3c(c(n1)C)CCCC3)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1nc(C)c3c(n1)CCCC3)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H27ClN6O/c1-14-16-6-4-5-7-17(16)26-19(25-14)10-11-24-12-18-21(22(30)28(2)3)27-20-9-8-15(23)13-29(18)20/h8-9,13,24H,4-7,10-12H2,1-3H3
• InChIKey: PXSPOMHUVYNQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2102256
• LogD (pH = 7.4): 1.5360211
• Log P: 2.4978533
• 摩尔折射率: 119.5034 cm^3
• 极化性: 44.724674 Å^3
• 极化表面积: 75.42 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: 1.81
• LOG S: -5.55
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6