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

• ChemBase编号: 429478
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: n1n[nH]c(n1)c1cc(CN(c2nc(ccn2)C)C)ccc1
• Canonical SMILES: Cc1ccnc(n1)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C14H15N7/c1-10-6-7-15-14(16-10)21(2)9-11-4-3-5-12(8-11)13-17-19-20-18-13/h3-8H,9H2,1-2H3,(H,17,18,19,20)
• InChIKey: GNBGFYZABYHKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.341962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8794372
• LogD (pH = 7.4): 0.3744763
• Log P: 1.519346
• 摩尔折射率: 93.6632 cm^3
• 极化性: 30.050571 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: 2.73
• LOG S: -3.58
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4