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

• ChemBase编号: 381179
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: c1(c2c(nc(n1)C)CCC2)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C16H18N2O/c1-3-19-13-7-4-6-12(10-13)16-14-8-5-9-15(14)17-11(2)18-16/h4,6-7,10H,3,5,8-9H2,1-2H3
• InChIKey: ZQMCDHVKWYLCSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6289368
• LogD (pH = 7.4): 3.6315274
• Log P: 3.6315606
• 摩尔折射率: 75.7801 cm^3
• 极化性: 30.288324 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.86
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3