N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(3-methylpyridin-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 452156
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2ncccc2C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1ncccc1C)C)Cc1nccn1C
• InChI: InChI=1S/C21H26N6O/c1-5-27(15-20-23-11-12-25(20)3)21(28)17-8-9-19(24-13-17)26(4)14-18-16(2)7-6-10-22-18/h6-13H,5,14-15H2,1-4H3
• InChIKey: SDBRGLBNXROVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(3-methylpyridin-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(3-methylpyridin-2-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(3-methyl-2-pyridinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.430626
• LogD (pH = 7.4): 2.0978405
• Log P: 2.1174147
• 摩尔折射率: 111.0294 cm^3
• 极化性: 41.23539 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6