6-chloro-N,N-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 357532
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)c1ccncc1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCC(CC1)c1ccncc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H24ClN5O/c1-25(2)21(28)20-18(27-13-17(22)3-4-19(27)24-20)14-26-11-7-16(8-12-26)15-5-9-23-10-6-15/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3
• InChIKey: FUDMYQBFJUKTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[4-(4-pyridinyl)-1-piperidinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.018582676
• LogD (pH = 7.4): 1.6827444
• Log P: 1.9623516
• 摩尔折射率: 112.2899 cm^3
• 极化性: 42.15148 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.5
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4