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

• ChemBase编号: 386932
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cc1ncccc1C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNC(Cc1ncccc1C)C)cccc2)C
• InChI: InChI=1S/C23H31N5O/c1-5-6-13-27(4)23(29)22-20(28-14-8-7-11-21(28)26-22)16-25-18(3)15-19-17(2)10-9-12-24-19/h7-12,14,18,25H,5-6,13,15-16H2,1-4H3
• InChIKey: BOIFOUCMWCWVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[1-methyl-2-(3-methyl-2-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): 0.08882909
• LogD (pH = 7.4): 1.7511361
• Log P: 3.000923
• 摩尔折射率: 117.5282 cm^3
• 极化性: 44.610493 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: 2.33
• LOG S: -3.05
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7