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

• ChemBase编号: 545542
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2cn(nc2)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cnn(c1)C)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-5-26(14-18-20-8-9-23(18)2)19(27)16-6-7-17(21-11-16)24(3)12-15-10-22-25(4)13-15/h6-11,13H,5,12,14H2,1-4H3
• InChIKey: OHYWVGRYPHRDIZ-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[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(1-methylpyrazol-4-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[(1-methyl-1H-pyrazol-4-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.534979
• LogD (pH = 7.4): 1.1492125
• Log P: 1.168054
• 摩尔折射率: 117.5707 cm^3
• 极化性: 38.950916 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.87
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6