N-benzyl-N-methyl-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 595466
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nonc1C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1nonc1C
• InChI: InChI=1S/C22H24N6O2/c1-16-18(25-30-24-16)14-26(2)15-19-21(23-20-11-7-8-12-28(19)20)22(29)27(3)13-17-9-5-4-6-10-17/h4-12H,13-15H2,1-3H3
• InChIKey: NAOIUDIWHPEMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1804295
• LogD (pH = 7.4): 1.547992
• Log P: 1.5554236
• 摩尔折射率: 116.5215 cm^3
• 极化性: 42.92601 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.25
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 7