2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 751059
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1n(nnn1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H15N7O3/c1-21-14(24)10(8-17-15(21)25)7-13(23)16-9-12-18-19-20-22(12)11-5-3-2-4-6-11/h2-6,8H,7,9H2,1H3,(H,16,23)(H,17,25)
• InChIKey: PPMAKIDJXLYKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.557397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.859944
• LogD (pH = 7.4): -0.8602388
• Log P: -0.8599402
• 摩尔折射率: 89.0829 cm^3
• 极化性: 33.138783 Å^3
• 极化表面积: 122.11 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: 2
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 5