4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide

• ChemBase编号: 686891
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(N2CCN(C(=O)Nc3ccc(S(=O)(=O)C)cc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N5O3S/c1-13-12-14(2)20-17(19-13)22-8-10-23(11-9-22)18(24)21-15-4-6-16(7-5-15)27(3,25)26/h4-7,12H,8-11H2,1-3H3,(H,21,24)
• InChIKey: JNOGQBITBFGARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(4-methanesulfonylphenyl)piperazine-1-carboxamide
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-N-[4-(methylsulfonyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.557118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80985636
• LogD (pH = 7.4): 0.9197219
• Log P: 0.9213271
• 摩尔折射率: 105.7366 cm^3
• 极化性: 39.638153 Å^3
• 极化表面积: 95.5 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: 1
• Log P: 1.45
• LOG S: -3.28
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3