2-methyl-4-(3,4,5-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 764049
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)c2c(nc(n1)C)CCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C17H20N2O3/c1-10-18-13-7-5-6-12(13)16(19-10)11-8-14(20-2)17(22-4)15(9-11)21-3/h8-9H,5-7H2,1-4H3
• InChIKey: URCKXBMLCDDSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3,4,5-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 2-methyl-4-(3,4,5-trimethoxyphenyl)-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 2-methyl-4-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8868313
• LogD (pH = 7.4): 2.889573
• Log P: 2.8896081
• 摩尔折射率: 83.9579 cm^3
• 极化性: 33.445213 Å^3
• 极化表面积: 53.47 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: 0
• Log P: 2.02
• LOG S: -3.12
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4