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

• ChemBase编号: 486931
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)Nc1cc(C(=O)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCc1nc(C)c2c(n1)CCC2)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-4-28-19-9-8-15(14(3)26)12-18(19)25-21(27)22-11-10-20-23-13(2)16-6-5-7-17(16)24-20/h8-9,12H,4-7,10-11H2,1-3H3,(H2,22,25,27)
• InChIKey: LHCPJEBAZFYDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.429505
• LogD (pH = 7.4): 2.4298246
• Log P: 2.4298441
• 摩尔折射率: 108.6449 cm^3
• 极化性: 40.50209 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.65
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7