N-butyl-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 388235
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc2n(c1CNCCc1nc(cc(n1)C)C)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1nc(C)cc(n1)C)cccc2)C
• InChI: InChI=1S/C22H30N6O/c1-5-6-12-27(4)22(29)21-18(28-13-8-7-9-20(28)26-21)15-23-11-10-19-24-16(2)14-17(3)25-19/h7-9,13-14,23H,5-6,10-12,15H2,1-4H3
• InChIKey: RJDYVCRSDHWAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-N-methylimidazo[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): -0.6309342
• LogD (pH = 7.4): 1.1125494
• Log P: 2.0983157
• 摩尔折射率: 116.1053 cm^3
• 极化性: 43.637547 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.49
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7