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

• ChemBase编号: 559574
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(ncc1)C)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-3-12(15-6-9-20-23(15)2)21-17-19-8-5-13(22-17)14-10-11(16(24)25)4-7-18-14/h4-10,12H,3H2,1-2H3,(H,24,25)(H,19,21,22)
• InChIKey: BPQYEGCCYHUNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6686358
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.16387269
• LogD (pH = 7.4): -1.2755343
• Log P: 1.7166
• 摩尔折射率: 104.6899 cm^3
• 极化性: 35.755524 Å^3
• 极化表面积: 105.82 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: 1.23
• LOG S: -2.72
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6