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

• ChemBase编号: 326535
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(c(nc(nc1)C)N(Cc1cc(c2nnn[nH]2)ccc1)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1cccc(c1)c1nnn[nH]1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H17N7O2S/c1-10-16-8-13(25(3,23)24)15(17-10)22(2)9-11-5-4-6-12(7-11)14-18-20-21-19-14/h4-8H,9H2,1-3H3,(H,18,19,20,21)
• InChIKey: YTQWOASZAIPFQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2924814
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.25355685
• LogD (pH = 7.4): -0.21416716
• Log P: 1.3252822
• 摩尔折射率: 108.0672 cm^3
• 极化性: 36.082134 Å^3
• 极化表面积: 117.62 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: 0.96
• LOG S: -2.36
• 极化表面积: 117.62 Å^2
• 可自由旋转的化学键: 5