4-methyl-N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 574856
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCN(CC1)C)NCc1nc([nH]c(=O)c1)c1cc(ccc1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)NCc1cc(=O)[nH]c(n1)c1cccc(c1)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-4-3-5-14(10-13)17-19-15(11-16(23)20-17)12-18-26(24,25)22-8-6-21(2)7-9-22/h3-5,10-11,18H,6-9,12H2,1-2H3,(H,19,20,23)
• InChIKey: BQDAFDZGTBPBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-methyl-N-{[2-(3-methylphenyl)-6-oxo-1H-pyrimidin-4-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-methyl-N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.0172615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72753
• LogD (pH = 7.4): 0.022756644
• Log P: 0.059095547
• 摩尔折射率: 101.7447 cm^3
• 极化性: 39.123325 Å^3
• 极化表面积: 94.11 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: 1.92
• LOG S: -3.59
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3