2-(butylsulfanyl)-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 359617
• 分子式: C16H25N7S
• 平均质量: 347.4816
• 单一同位素质量: 347.18921484
• SMILES: n1c(N2CCC(c3nc(n[nH]3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N7S/c1-3-4-9-24-16-19-13(17)10-14(20-16)23-7-5-12(6-8-23)15-18-11(2)21-22-15/h10,12H,3-9H2,1-2H3,(H2,17,19,20)(H,18,21,22)
• InChIKey: DHNJNPDLTDSMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.64377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9676557
• LogD (pH = 7.4): 3.3421607
• Log P: 3.7095792
• 摩尔折射率: 102.8288 cm^3
• 极化性: 36.948547 Å^3
• 极化表面积: 96.61 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.15
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6