N-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 723367
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H20N4O4S/c1-23(21,22)17-10-4-6-18(7-5-10)14(20)11-8-15-12(9-2-3-9)16-13(11)19/h8-10,17H,2-7H2,1H3,(H,15,16,19)
• InChIKey: HIUNVVZYCVZAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.946041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9767104
• LogD (pH = 7.4): -1.9873462
• Log P: -1.9765719
• 摩尔折射率: 82.8654 cm^3
• 极化性: 32.68613 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.3
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 3