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

• ChemBase编号: 436897
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(n(nnn1)C)SCCNc1nc(c2c(O)cccc2)nc(c1)C
• Canonical SMILES: Cc1cc(NCCSc2nnnn2C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H17N7OS/c1-10-9-13(16-7-8-24-15-19-20-21-22(15)2)18-14(17-10)11-5-3-4-6-12(11)23/h3-6,9,23H,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: KCLNOOCMICUDMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.358419
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3584402
• LogD (pH = 7.4): 2.3543382
• Log P: 2.5364068
• 摩尔折射率: 119.2141 cm^3
• 极化性: 35.516407 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.66
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 6