2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 667829
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc(c1)C(C)C)C
• Canonical SMILES: Cc1nc(NCCSc2nnnn2C)cc(n1)C(C)C
• InChI: InChI=1S/C12H19N7S/c1-8(2)10-7-11(15-9(3)14-10)13-5-6-20-12-16-17-18-19(12)4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
• InChIKey: PWVFTFHGYUTECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0682815
• LogD (pH = 7.4): 2.252879
• Log P: 2.3470867
• 摩尔折射率: 95.6479 cm^3
• 极化性: 30.09844 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.64
• LOG S: -3.6
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6