2-(benzylsulfanyl)-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 822166
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1c(nc(cc1NCCc1nnc([nH]1)C)N)SCc1ccccc1
• Canonical SMILES: Nc1cc(NCCc2nnc([nH]2)C)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C16H19N7S/c1-11-19-14(23-22-11)7-8-18-15-9-13(17)20-16(21-15)24-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,19,22,23)(H3,17,18,20,21)
• InChIKey: QHNAISKIYIKLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(benzylsulfanyl)-N4-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
• 别名: 2-(benzylthio)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 11.423274
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.14152008
• LogD (pH = 7.4): 1.4712354
• Log P: 1.8889964
• 摩尔折射率: 101.8609 cm^3
• 极化性: 36.225494 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7