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

• ChemBase编号: 684319
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)NCCc1nc2c(c(n1)C)CCC2)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(O2)(F)F)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H18F2N4O3/c1-10-12-3-2-4-13(12)24-16(22-10)7-8-21-17(25)23-11-5-6-14-15(9-11)27-18(19,20)26-14/h5-6,9H,2-4,7-8H2,1H3,(H2,21,23,25)
• InChIKey: CQDBSZAKHBAPNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.946764
• LogD (pH = 7.4): 3.947099
• Log P: 3.9471035
• 摩尔折射率: 90.8671 cm^3
• 极化性: 34.46709 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.24
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 4