3-(2,3-dihydro-1H-inden-4-yl)-1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

• ChemBase编号: 495935
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)Nc1c2c(CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-11-10-15(18(19,20)21)25-16(23-11)8-9-22-17(26)24-14-7-3-5-12-4-2-6-13(12)14/h3,5,7,10H,2,4,6,8-9H2,1H3,(H2,22,24,26)
• InChIKey: GADCMYLUGMUVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-4-yl)-1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-4-yl)-1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.68244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1404996
• LogD (pH = 7.4): 4.140517
• Log P: 4.1405177
• 摩尔折射率: 93.0558 cm^3
• 极化性: 33.506336 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.02
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5