N-(1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 780256
• 分子式: C14H22N4O4S2
• 平均质量: 374.47888
• 单一同位素质量: 374.1082472
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC(NS(=O)(=O)C)CC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S2/c1-9-8-12(19)16-14(15-9)23-10(2)13(20)18-6-4-11(5-7-18)17-24(3,21)22/h8,10-11,17H,4-7H2,1-3H3,(H,15,16,19)
• InChIKey: SBDPPFIKMYIBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]propanoyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.694987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0324504
• LogD (pH = 7.4): -1.051181
• Log P: -1.0322043
• 摩尔折射率: 93.8564 cm^3
• 极化性: 36.488247 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.38
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4