6-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 414066
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(c(n(nc1)C)C)CN(c1ncc(C(=O)N(Cc2n(ccn2)C)CC)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cnn(c1C)C)C)Cc1nccn1C
• InChI: InChI=1S/C20H27N7O/c1-6-27(14-19-21-9-10-24(19)3)20(28)16-7-8-18(22-11-16)25(4)13-17-12-23-26(5)15(17)2/h7-12H,6,13-14H2,1-5H3
• InChIKey: GTPOALYLQMICSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7343997
• LogD (pH = 7.4): 1.348772
• Log P: 1.3676152
• 摩尔折射率: 122.7204 cm^3
• 极化性: 40.71116 Å^3
• 极化表面积: 72.08 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7