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

• ChemBase编号: 776833
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: n1(c(nnn1)CNc1nc(ccn1)C)c1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H13N7/c1-10-7-8-14-13(16-10)15-9-12-17-18-19-20(12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15,16)
• InChIKey: GAXSNUTXQHVHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1442513
• LogD (pH = 7.4): 1.1674292
• Log P: 1.1677337
• 摩尔折射率: 78.3281 cm^3
• 极化性: 28.209137 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.86
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4