6-amino-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 738813
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1nc(N)ccc1)C
• Canonical SMILES: Nc1cccc(n1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N5O/c1-9-11(10(2)18-17-9)7-8-19(3)14(20)12-5-4-6-13(15)16-12/h4-6H,7-8H2,1-3H3,(H2,15,16)(H,17,18)
• InChIKey: KHRBJICHECYZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpyridine-2-carboxamide
• 别名: 6-amino-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8489241
• LogD (pH = 7.4): 0.8531435
• Log P: 0.8531975
• 摩尔折射率: 80.211 cm^3
• 极化性: 28.870556 Å^3
• 极化表面积: 87.9 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: 0.96
• LOG S: -2.01
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4