3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 532779
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2nc3c(c(n2)C)CCC3)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H21N5O3S/c1-11-14-3-2-4-15(14)22-16(20-11)9-10-19-17(23)21-12-5-7-13(8-6-12)26(18,24)25/h5-8H,2-4,9-10H2,1H3,(H2,18,24,25)(H2,19,21,23)
• InChIKey: CDNGROVTZSSOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.248347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.474764
• LogD (pH = 7.4): 1.4745439
• Log P: 1.4751105
• 摩尔折射率: 99.1882 cm^3
• 极化性: 37.725983 Å^3
• 极化表面积: 127.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 127.07 Å^2
• 可自由旋转的化学键: 5