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

• ChemBase编号: 429290
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1n(cc(c1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O2/c1-2-7-23-11-12(10-21-23)9-20-17-19-6-4-14(22-17)15-8-13(16(24)25)3-5-18-15/h3-6,8,10-11H,2,7,9H2,1H3,(H,24,25)(H,19,20,22)
• InChIKey: VVGYENYIOCLNRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6737971
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.18419468
• LogD (pH = 7.4): -1.2552458
• Log P: 1.7274936
• 摩尔折射率: 105.1422 cm^3
• 极化性: 35.755104 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: 1.42
• LOG S: -2.88
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7