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

• ChemBase编号: 619298
• 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(CCc2c[nH]nc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CCc1cn[nH]c1)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-4-26(14-18-20-8-10-25(18)3)19(27)16-5-6-17(21-13-16)24(2)9-7-15-11-22-23-12-15/h5-6,8,10-13H,4,7,9,14H2,1-3H3,(H,22,23)
• InChIKey: XPIPEOBEXAZBIX-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[2-(1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 15.512667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6916118
• LogD (pH = 7.4): 1.3140674
• Log P: 1.333039
• 摩尔折射率: 107.1097 cm^3
• 极化性: 38.957016 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8