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

• ChemBase编号: 621963
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cn(C)c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23-11-8-17(9-12-23)14-25(13-10-16-6-4-3-5-7-16)20(27)18-15-24(2)21(28)22-19(18)26/h3-7,15,17H,8-14H2,1-2H3,(H,22,26,28)
• InChIKey: ZCHKUKGCUCNVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0794055
• LogD (pH = 7.4): -0.47509593
• Log P: 0.5113948
• 摩尔折射率: 108.1926 cm^3
• 极化性: 41.412052 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.66
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6