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

• ChemBase编号: 598935
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCc2nc3c(c(n2)C)CCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N6O2/c1-12-16-4-3-5-17(16)24-18(22-12)10-11-21-20(27)23-15-8-6-14(7-9-15)19-26-25-13(2)28-19/h6-9H,3-5,10-11H2,1-2H3,(H2,21,23,27)
• InChIKey: AROJGCUPQBIPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9821994
• LogD (pH = 7.4): 1.9825335
• Log P: 1.982539
• 摩尔折射率: 117.4982 cm^3
• 极化性: 39.559994 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.895678

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5