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

• ChemBase编号: 782198
• 分子式: C10H15N7O2S2
• 平均质量: 329.4018
• 单一同位素质量: 329.07286476
• SMILES: c1(n(nnn1)C)SCCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCSc1nnnn1C)S(=O)(=O)C
• InChI: InChI=1S/C10H15N7O2S2/c1-7-12-6-8(21(3,18)19)9(13-7)11-4-5-20-10-14-15-16-17(10)2/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: QQXCMVHBHAAZIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503384
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.18294717
• LogD (pH = 7.4): -0.1826474
• Log P: -0.18264358
• 摩尔折射率: 95.8586 cm^3
• 极化性: 30.773285 Å^3
• 极化表面积: 115.55 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.13
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 6