2-cyclopropyl-5-(4-methanesulfonylpiperazine-1-carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 775911
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H18N4O4S/c1-22(20,21)17-6-4-16(5-7-17)13(19)10-8-14-11(9-2-3-9)15-12(10)18/h8-9H,2-7H2,1H3,(H,14,15,18)
• InChIKey: MNLRYKADXRGUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(4-methanesulfonylpiperazine-1-carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-(4-methanesulfonylpiperazine-1-carbonyl)-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.94716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9327205
• LogD (pH = 7.4): -1.9433285
• Log P: -1.9325824
• 摩尔折射率: 78.3611 cm^3
• 极化性: 30.863834 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.27
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2