2-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 542990
• 分子式: C11H17N7
• 平均质量: 247.29958
• 单一同位素质量: 247.15454358
• SMILES: n1n[nH]c(n1)CCNc1nc(nc(c1)C(C)C)C
• Canonical SMILES: Cc1nc(NCCc2nnn[nH]2)cc(n1)C(C)C
• InChI: InChI=1S/C11H17N7/c1-7(2)9-6-11(14-8(3)13-9)12-5-4-10-15-17-18-16-10/h6-7H,4-5H2,1-3H3,(H,12,13,14)(H,15,16,17,18)
• InChIKey: DJNPSKBKGRLXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[2-(1H-tetrazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.989176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35848105
• LogD (pH = 7.4): -0.07546351
• Log P: -0.2690161
• 摩尔折射率: 72.5465 cm^3
• 极化性: 25.186522 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.9
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5