N-benzyl-N-methyl-3-({[1-(pyridin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 854619
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1ccncc1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCC(c1ccncc1)NCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O/c1-3-21(20-12-14-26-15-13-20)27-17-22-24(28-23-11-7-8-16-30(22)23)25(31)29(2)18-19-9-5-4-6-10-19/h4-16,21,27H,3,17-18H2,1-2H3
• InChIKey: WLLIPKVFGRAZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[1-(pyridin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[1-(pyridin-4-yl)propyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[1-(4-pyridinyl)propyl]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): 0.6436571
• LogD (pH = 7.4): 2.3784482
• Log P: 3.0921133
• 摩尔折射率: 123.5728 cm^3
• 极化性: 46.995052 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.24
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7