3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 377970
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc2n(c1CNCc1nc(cc(n1)C)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H30N6O/c1-18-9-8-13-32-22(16-27-17-23-28-19(2)15-20(3)29-23)24(30-25(18)32)26(33)31(4)14-12-21-10-6-5-7-11-21/h5-11,13,15,27H,12,14,16-17H2,1-4H3
• InChIKey: KBOHHCPHNUPROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6170166
• LogD (pH = 7.4): 3.1315134
• Log P: 3.1442506
• 摩尔折射率: 131.9411 cm^3
• 极化性: 49.549236 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -6.09
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8