4-[4-(1-methoxyethyl)phenyl]-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 364892
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(c2c(nc(n1)C)CCC2)c1ccc(cc1)C(OC)C
• Canonical SMILES: COC(c1ccc(cc1)c1nc(C)nc2c1CCC2)C
• InChI: InChI=1S/C17H20N2O/c1-11(20-3)13-7-9-14(10-8-13)17-15-5-4-6-16(15)18-12(2)19-17/h7-11H,4-6H2,1-3H3
• InChIKey: LHNGSEABSPBXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methoxyethyl)phenyl]-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-[4-(1-methoxyethyl)phenyl]-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 4-[4-(1-methoxyethyl)phenyl]-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): 3.6972265
• LogD (pH = 7.4): 3.7003624
• Log P: 3.7004025
• 摩尔折射率: 80.5542 cm^3
• 极化性: 32.143803 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: 3.07
• LOG S: -3.78
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3