5-methanesulfonyl-2-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 659112
• 分子式: C14H15N7O2S
• 平均质量: 345.3796
• 单一同位素质量: 345.10079376
• SMILES: n1(c(nnn1)CNc1c(S(=O)(=O)C)cnc(n1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)NCc1nnnn1c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C14H15N7O2S/c1-10-15-8-12(24(2,22)23)14(17-10)16-9-13-18-19-20-21(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,15,16,17)
• InChIKey: HIONHDKWNCADMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.471384
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.4814294
• LogD (pH = 7.4): 0.48169297
• Log P: 0.48169667
• 摩尔折射率: 92.7321 cm^3
• 极化性: 34.248264 Å^3
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 5