N-(1-methylpiperidin-4-yl)-2,6-dioxo-N-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 535451
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-22-10-8-15(9-11-22)23(12-7-14-5-3-2-4-6-14)18(25)16-13-17(24)21-19(26)20-16/h2-6,13,15H,7-12H2,1H3,(H2,20,21,24,26)
• InChIKey: RVYSHIZVSMZWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2,6-dioxo-N-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2,6-dioxo-N-(2-phenylethyl)-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-2,6-dioxo-N-(2-phenylethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.980389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.416636
• LogD (pH = 7.4): -0.68009603
• Log P: -0.058973964
• 摩尔折射率: 99.7089 cm^3
• 极化性: 37.73588 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.99
• LOG S: -2.64
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5