3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 655534
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2nc(sc2)N)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H21N5O3S2/c1-10-5-6-11(20-25(2,22)23)8-13(10)19-15(21)17-7-3-4-12-9-24-14(16)18-12/h5-6,8-9,20H,3-4,7H2,1-2H3,(H2,16,18)(H2,17,19,21)
• InChIKey: GEFIIGGWFOZNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-{3-[({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026659
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.77109313
• LogD (pH = 7.4): 0.8316292
• Log P: 0.8333831
• 摩尔折射率: 99.1457 cm^3
• 极化性: 37.542 Å^3
• 极化表面积: 126.21 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: 4
• 质子供体: 4
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 126.21 Å^2
• 可自由旋转的化学键: 6