1-(4-methyl-2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 573338
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1(c(nnn1)CNc1nc(c(cn1)C(=O)C)C)c1ccccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H15N7O/c1-10-13(11(2)23)8-16-15(18-10)17-9-14-19-20-21-22(14)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17,18)
• InChIKey: RFIXHLVGTPMMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[(1-phenyl-1H-tetrazol-5-yl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.778611
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.72363067
• LogD (pH = 7.4): 0.72535735
• Log P: 0.7253812
• 摩尔折射率: 88.7309 cm^3
• 极化性: 31.961292 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.98
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5