N-butyl-3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 345028
• 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)CN(Cc1ccncc1)CC)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1ccncc1)CC)cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-4-6-14-25(3)22(28)21-19(27-15-8-7-9-20(27)24-21)17-26(5-2)16-18-10-12-23-13-11-18/h7-13,15H,4-6,14,16-17H2,1-3H3
• InChIKey: HMPKCMNNIAVIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[ethyl(4-pyridinylmethyl)amino]methyl}-N-methylimidazo[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): 0.5979845
• LogD (pH = 7.4): 2.1921134
• Log P: 2.4922976
• 摩尔折射率: 113.9343 cm^3
• 极化性: 42.91874 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.24
• LOG S: -2.04
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6