N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 593613
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(ncc1)NC)C
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H17N5O/c1-9-6-11(18(3)17-9)8-16-13(19)10-4-5-15-12(7-10)14-2/h4-7H,8H2,1-3H3,(H,14,15)(H,16,19)
• InChIKey: QUIPNHGJXMYGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.318198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.004784809
• LogD (pH = 7.4): 0.099470355
• Log P: 0.10082988
• 摩尔折射率: 86.3685 cm^3
• 极化性: 27.0257 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.77
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4