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

• ChemBase编号: 519516
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(nc(cc(n1)C)NCc1nnn[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2nnn[nH]2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C13H13N7O/c1-8-6-11(14-7-12-17-19-20-18-12)16-13(15-8)9-4-2-3-5-10(9)21/h2-6,21H,7H2,1H3,(H,14,15,16)(H,17,18,19,20)
• InChIKey: WYWVEMOXCOICPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.075732
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.17875245
• LogD (pH = 7.4): -0.20987083
• Log P: 0.19008772
• 摩尔折射率: 91.4133 cm^3
• 极化性: 28.842243 Å^3
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.0
• LOG S: -0.57
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 4