2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 858743
• 分子式: C14H13N7OS
• 平均质量: 327.36432
• 单一同位素质量: 327.09022907
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H13N7OS/c22-14(16-4-5-23-12-9-19-21-20-12)11-7-17-13(18-8-11)10-2-1-3-15-6-10/h1-3,6-9H,4-5H2,(H,16,22)(H,19,20,21)
• InChIKey: APNGMDDHNUUKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.563957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13600506
• LogD (pH = 7.4): -0.07063188
• Log P: 0.14795622
• 摩尔折射率: 98.3004 cm^3
• 极化性: 33.054966 Å^3
• 极化表面积: 109.34 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: 0.38
• LOG S: -1.91
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 6