4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 628757
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1c(cnn1CCC)c1ccnc(n1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N8S/c1-3-7-23-11(2)12(9-20-23)13-4-5-16-14(21-13)17-6-8-24-15-18-10-19-22-15/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,17,21)(H,18,19,22)
• InChIKey: HSJCZKOVESOSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 7.4075484
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.205256
• LogD (pH = 7.4): 1.9262805
• Log P: 2.213294
• 摩尔折射率: 110.3379 cm^3
• 极化性: 36.923843 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.87
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 8