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

• ChemBase编号: 475517
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H22N6O2/c1-4-9-25-13(3)15(12(2)24-25)11-22-19-21-8-6-16(23-19)17-10-14(18(26)27)5-7-20-17/h5-8,10H,4,9,11H2,1-3H3,(H,26,27)(H,21,22,23)
• InChIKey: QXTZBFDVIWKLRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7835288
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.51328826
• LogD (pH = 7.4): -0.92433053
• Log P: 1.780144
• 摩尔折射率: 114.8834 cm^3
• 极化性: 39.276157 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: 2.34
• LOG S: -3.87
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7