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

• ChemBase编号: 401586
• 分子式: C21H25ClN6O
• 平均质量: 412.9158
• 单一同位素质量: 412.17783713
• SMILES: c1(nc2n(c1CNCCc1nc3c(c(n1)C)CCC3)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1nc(C)c3c(n1)CCC3)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H25ClN6O/c1-13-15-5-4-6-16(15)25-18(24-13)9-10-23-11-17-20(21(29)27(2)3)26-19-8-7-14(22)12-28(17)19/h7-8,12,23H,4-6,9-11H2,1-3H3
• InChIKey: ZWTZTBRXRASXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-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-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)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): -0.63040483
• LogD (pH = 7.4): 1.1158481
• Log P: 2.077614
• 摩尔折射率: 114.9024 cm^3
• 极化性: 42.888145 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: 1.25
• LOG S: -5.16
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6