1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 456315
• 分子式: C14H21N7S2
• 平均质量: 351.49344
• 单一同位素质量: 351.12998571
• SMILES: n1c(N2CCC(CC2)NCCSc2ncn[nH]2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H21N7S2/c1-22-13-16-5-2-12(19-13)21-7-3-11(4-8-21)15-6-9-23-14-17-10-18-20-14/h2,5,10-11,15H,3-4,6-9H2,1H3,(H,17,18,20)
• InChIKey: PONMHKGMVVSEAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.225679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1405842
• LogD (pH = 7.4): 0.31417248
• Log P: 0.4667942
• 摩尔折射率: 99.7116 cm^3
• 极化性: 36.885983 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.11
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7