N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 438836
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C19H24N4O3/c24-17(15-12-21-19(26)22-18(15)25)20-13-16(14-8-4-3-5-9-14)23-10-6-1-2-7-11-23/h3-5,8-9,12,16H,1-2,6-7,10-11,13H2,(H,20,24)(H2,21,22,25,26)
• InChIKey: HUYLLIQENAXZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.264736
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9277421
• LogD (pH = 7.4): -0.32205465
• Log P: 0.66203386
• 摩尔折射率: 97.8074 cm^3
• 极化性: 37.733276 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5