5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 784512
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C13H22N4O4S/c1-4-22(20,21)17-7-5-16(6-8-17)12(18)11-9(2)14-13(19)15-10(11)3/h9H,4-8H2,1-3H3,(H2,14,15,19)
• InChIKey: UQMSOWIPGJQOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-{[4-(ethylsulfonyl)piperazin-1-yl]carbonyl}-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.648145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1449397
• LogD (pH = 7.4): -2.1449409
• Log P: -2.1449387
• 摩尔折射率: 82.4625 cm^3
• 极化性: 31.977276 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2