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

• ChemBase编号: 671627
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: n1c([nH]nc1C)SCCNc1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(NCCSc2[nH]nc(n2)C)cc(n1)C(C)C
• InChI: InChI=1S/C12H19N7S/c1-7(2)9-6-10(17-11(13)16-9)14-4-5-20-12-15-8(3)18-19-12/h6-7H,4-5H2,1-3H3,(H,15,18,19)(H3,13,14,16,17)
• InChIKey: UTUAFVVYOKRCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.465894
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7074614
• LogD (pH = 7.4): 1.8881335
• Log P: 2.1056042
• 摩尔折射率: 85.6792 cm^3
• 极化性: 30.322891 Å^3
• 极化表面积: 105.4 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: 3
• Log P: 2.33
• LOG S: -2.67
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6