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

• ChemBase编号: 559594
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: n1n[nH]c(n1)c1cc(CN(c2ncncc2)C)ccc1
• Canonical SMILES: CN(c1ccncn1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C13H13N7/c1-20(12-5-6-14-9-15-12)8-10-3-2-4-11(7-10)13-16-18-19-17-13/h2-7,9H,8H2,1H3,(H,16,17,18,19)
• InChIKey: BDGKQULMUHYMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.24807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47846904
• LogD (pH = 7.4): 0.1557905
• Log P: 0.5980025
• 摩尔折射率: 89.4392 cm^3
• 极化性: 28.283873 Å^3
• 极化表面积: 83.48 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: 1.89
• LOG S: -2.22
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4