2-(2-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 621790
• 分子式: C14H13N7O2S
• 平均质量: 343.36372
• 单一同位素质量: 343.08514369
• SMILES: n1[nH]c(cn1)SCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H13N7O2S/c22-13(23)9-1-3-15-11(7-9)10-2-4-16-14(19-10)17-5-6-24-12-8-18-21-20-12/h1-4,7-8H,5-6H2,(H,22,23)(H,16,17,19)(H,18,20,21)
• InChIKey: VOELPZLPMDAWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6759708
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.6681262
• LogD (pH = 7.4): -2.3235562
• Log P: 0.8839602
• 摩尔折射率: 90.7024 cm^3
• 极化性: 34.37113 Å^3
• 极化表面积: 129.57 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: 7
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 129.57 Å^2
• 可自由旋转的化学键: 7