1-cyclopropyl-3-(2,6-dimethoxypyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 405174
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Nc1ccc(nc1OC)OC)C1CC1
• InChI: InChI=1S/C19H23N3O3S/c1-24-17-11-10-16(18(21-17)25-2)20-19(23)22(14-6-7-14)12-13-4-8-15(26-3)9-5-13/h4-5,8-11,14H,6-7,12H2,1-3H3,(H,20,23)
• InChIKey: FTAUIBHUEALTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(2,6-dimethoxypyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 1-cyclopropyl-3-(2,6-dimethoxypyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• 别名: N-cyclopropyl-N'-(2,6-dimethoxypyridin-3-yl)-N-[4-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.264401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.798907
• LogD (pH = 7.4): 3.7988613
• Log P: 3.7989178
• 摩尔折射率: 105.3703 cm^3
• 极化性: 39.76803 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.01
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7