6-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}pyridine-3-carboxamide

• ChemBase编号: 765771
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c(nn(c1)C)C)CN(c1ncc(C(=O)N)cc1)C
• Canonical SMILES: Cn1nc(c(c1)CN(c1ccc(cn1)C(=O)N)C)C
• InChI: InChI=1S/C13H17N5O/c1-9-11(8-18(3)16-9)7-17(2)12-5-4-10(6-15-12)13(14)19/h4-6,8H,7H2,1-3H3,(H2,14,19)
• InChIKey: ACUBLUFHFRAYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}pyridine-3-carboxamide
• 别名: 6-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.154199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5024343
• LogD (pH = 7.4): 0.5911541
• Log P: 0.59241843
• 摩尔折射率: 85.8291 cm^3
• 极化性: 27.024181 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 0.61
• LOG S: -1.61
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4