N-[1-(benzenesulfonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 835778
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2=C(NC(=O)NC2C)C)CC1)c1ccccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O4S/c1-12-16(13(2)20-18(24)19-12)17(23)21-14-8-10-22(11-9-14)27(25,26)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3,(H,21,23)(H2,19,20,24)
• InChIKey: PJENFELTSBJXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(benzenesulfonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(benzenesulfonyl)piperidin-4-yl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[1-(phenylsulfonyl)piperidin-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.631331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5834005
• LogD (pH = 7.4): -0.5834016
• Log P: -0.5833993
• 摩尔折射率: 102.2434 cm^3
• 极化性: 39.619564 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.31
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3