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

• ChemBase编号: 741617
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc(nc(c2)C(C)C)C)ccc1
• Canonical SMILES: Cc1nc(NCc2cccc(c2)c2nnn[nH]2)cc(n1)C(C)C
• InChI: InChI=1S/C16H19N7/c1-10(2)14-8-15(19-11(3)18-14)17-9-12-5-4-6-13(7-12)16-20-22-23-21-16/h4-8,10H,9H2,1-3H3,(H,17,18,19)(H,20,21,22,23)
• InChIKey: MZCMWZFJJAYFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.290338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.88027483
• LogD (pH = 7.4): 1.5813274
• Log P: 1.0604312
• 摩尔折射率: 103.6217 cm^3
• 极化性: 33.650436 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: 2.73
• LOG S: -3.78
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5