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

• ChemBase编号: 645694
• 分子式: C15H15N7O3
• 平均质量: 341.3247
• 单一同位素质量: 341.12363738
• SMILES: n1(c(nnn1)CNC(=O)CCn1c(=O)[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H15N7O3/c23-13(6-8-21-9-7-14(24)17-15(21)25)16-10-12-18-19-20-22(12)11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,16,23)(H,17,24,25)
• InChIKey: NILOHMYVCOXABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66484505
• LogD (pH = 7.4): -0.66668373
• Log P: -0.6648215
• 摩尔折射率: 89.2434 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.29
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 6