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

• ChemBase编号: 737080
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-10(7-13-8-11(2)22-23-13)20-17-19-6-4-14(21-17)15-9-12(16(24)25)3-5-18-15/h3-6,8-10H,7H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
• InChIKey: LZLMOJHEDNOKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8465664
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.29332247
• LogD (pH = 7.4): -1.7301276
• Log P: 0.94010955
• 摩尔折射率: 94.4068 cm^3
• 极化性: 35.680893 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6