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

• ChemBase编号: 721649
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H21N7O2/c1-12(17-25-22-11-26(17)14-4-2-3-5-14)23-19-21-9-7-15(24-19)16-10-13(18(27)28)6-8-20-16/h6-12,14H,2-5H2,1H3,(H,27,28)(H,21,23,24)
• InChIKey: HKSZFBWDEFZXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6667793
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.01855116
• LogD (pH = 7.4): -1.4210284
• Log P: 1.5760199
• 摩尔折射率: 105.268 cm^3
• 极化性: 39.688942 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 6