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

• ChemBase编号: 367132
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(cn(nc1)C)C(Nc1ncc(C(=O)N(Cc2n(ccn2)C)CC)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NC(c1cnn(c1)C)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-5-26(13-18-20-8-9-24(18)3)19(27)15-6-7-17(21-10-15)23-14(2)16-11-22-25(4)12-16/h6-12,14H,5,13H2,1-4H3,(H,21,23)
• InChIKey: UHOGETCEBQDQJW-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-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-{[1-(1-methylpyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 18.205036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29079765
• LogD (pH = 7.4): 0.9301149
• Log P: 0.94936323
• 摩尔折射率: 117.7547 cm^3
• 极化性: 38.951008 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 0.5
• LOG S: -4.95
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6