4-(2,4-dimethoxyphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 732584
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c2c(cc(cc2)OC)OC)c2c(nc(n1)C)CCC2
• Canonical SMILES: COc1cc(OC)ccc1c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C16H18N2O2/c1-10-17-14-6-4-5-12(14)16(18-10)13-8-7-11(19-2)9-15(13)20-3/h7-9H,4-6H2,1-3H3
• InChIKey: ROYUGKVTGAXYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethoxyphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-(2,4-dimethoxyphenyl)-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 4-(2,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.084186
• LogD (pH = 7.4): 3.0856733
• Log P: 3.0856922
• 摩尔折射率: 77.4947 cm^3
• 极化性: 30.936852 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.17
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3