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

• ChemBase编号: 359700
• 分子式: C18H17N9
• 平均质量: 359.38788
• 单一同位素质量: 359.16069159
• SMILES: n1n[nH]c(n1)CCNc1nc(c(cn1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2nnn[nH]2)ncc1c1cncnc1
• InChI: InChI=1S/C18H17N9/c1-12-2-4-13(5-3-12)17-15(14-8-19-11-20-9-14)10-22-18(23-17)21-7-6-16-24-26-27-25-16/h2-5,8-11H,6-7H2,1H3,(H,21,22,23)(H,24,25,26,27)
• InChIKey: PEJBIDAHLJZJKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9964533
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1688126
• LogD (pH = 7.4): 0.2131227
• Log P: 1.5989201
• 摩尔折射率: 105.3676 cm^3
• 极化性: 39.82107 Å^3
• 极化表面积: 118.05 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: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.41
• 极化表面积: 118.05 Å^2
• 可自由旋转的化学键: 6