N-butyl-N-methyl-3-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 521027
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cc1cnccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNC(Cc1cccnc1)C)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-4-5-12-26(3)22(28)21-19(27-13-7-6-10-20(27)25-21)16-24-17(2)14-18-9-8-11-23-15-18/h6-11,13,15,17,24H,4-5,12,14,16H2,1-3H3
• InChIKey: CLMCPVOGKDMLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[1-methyl-2-(3-pyridinyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49797982
• LogD (pH = 7.4): 1.08486
• Log P: 2.457678
• 摩尔折射率: 113.0648 cm^3
• 极化性: 42.844296 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7