6-(morpholin-4-yl)-N4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 858126
• 分子式: C12H18N8OS
• 平均质量: 322.38932
• 单一同位素质量: 322.13242824
• SMILES: n1c(cc(nc1N)NCCSc1ncn[nH]1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCSc2ncn[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C12H18N8OS/c13-11-17-9(14-1-6-22-12-15-8-16-19-12)7-10(18-11)20-2-4-21-5-3-20/h7-8H,1-6H2,(H,15,16,19)(H3,13,14,17,18)
• InChIKey: UWLQUBJUTOUPJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5440073
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.4526981
• LogD (pH = 7.4): 0.4992104
• Log P: 0.49937657
• 摩尔折射率: 91.0785 cm^3
• 极化性: 31.641966 Å^3
• 极化表面积: 117.87 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: 3
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6