6-methyl-2-(pyridin-3-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 861625
• 分子式: C14H15N7S
• 平均质量: 313.3808
• 单一同位素质量: 313.11096452
• SMILES: c1(nc(cc(n1)C)NCCSc1ncn[nH]1)c1cnccc1
• Canonical SMILES: Cc1cc(NCCSc2ncn[nH]2)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7S/c1-10-7-12(16-5-6-22-14-17-9-18-21-14)20-13(19-10)11-3-2-4-15-8-11/h2-4,7-9H,5-6H2,1H3,(H,16,19,20)(H,17,18,21)
• InChIKey: FHDZHABZMMNKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyridin-3-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(pyridin-3-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrimidin-4-amine
• 别名: 6-methyl-2-pyridin-3-yl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.4206753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4640727
• LogD (pH = 7.4): 1.709821
• Log P: 1.837213
• 摩尔折射率: 100.4612 cm^3
• 极化性: 33.094933 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.46
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6