2-(2-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 730962
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1n(c(c(c1C)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H22N6O2/c1-4-25-13(3)15(12(2)24-25)6-9-21-19-22-10-7-16(23-19)17-11-14(18(26)27)5-8-20-17/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,26,27)(H,21,22,23)
• InChIKey: CFXXXKGNURFABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.81979
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.27890643
• LogD (pH = 7.4): -1.158131
• Log P: 1.5266174
• 摩尔折射率: 115.1144 cm^3
• 极化性: 39.202015 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7