N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-sulfamoylbenzamide

• ChemBase编号: 599406
• 分子式: C14H17N5O4S
• 平均质量: 351.38088
• 单一同位素质量: 351.10012505
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCNc2[nH]c(=O)cc(n2)C)cc1)N
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N5O4S/c1-9-8-12(20)19-14(18-9)17-7-6-16-13(21)10-2-4-11(5-3-10)24(15,22)23/h2-5,8H,6-7H2,1H3,(H,16,21)(H2,15,22,23)(H2,17,18,19,20)
• InChIKey: HEDHZYVGDYMELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.044415
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8452129
• LogD (pH = 7.4): -0.8326686
• Log P: -0.8237127
• 摩尔折射率: 88.9642 cm^3
• 极化性: 33.560875 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.95
• LOG S: -2.26
• 极化表面积: 147.04 Å^2
• 可自由旋转的化学键: 6