1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 849964
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(Cc2c(cncc2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-10-20-26(24,25)17-7-5-16(6-8-17)21-18(23)22(3)13-15-9-11-19-12-14(15)2/h5-9,11-12,20H,4,10,13H2,1-3H3,(H,21,23)
• InChIKey: LMNOPMKOHAUNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.1949415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7784379
• LogD (pH = 7.4): 2.0480494
• Log P: 2.054022
• 摩尔折射率: 103.2152 cm^3
• 极化性: 39.456238 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.22
• LOG S: -2.54
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6