2-(2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 847999
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H16N6O2/c1-22(7-4-11-9-19-20-10-11)16-18-6-3-13(21-16)14-8-12(15(23)24)2-5-17-14/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: LXJCWDUXQWIIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6631265
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10497302
• LogD (pH = 7.4): -1.3344256
• Log P: 1.6653191
• 摩尔折射率: 89.6434 cm^3
• 极化性: 33.92269 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 6