8-methoxy-2-methyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline

• ChemBase编号: 713377
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c2c3c(nc(cc3)C)c(cc2)OC)c2c(nc(n1)C)CCC2
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C19H19N3O/c1-11-7-8-14-13(9-10-17(23-3)19(14)20-11)18-15-5-4-6-16(15)21-12(2)22-18/h7-10H,4-6H2,1-3H3
• InChIKey: RMLPQZCCCQMWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline
• 别名: 8-methoxy-2-methyl-5-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.632035
• LogD (pH = 7.4): 3.636661
• Log P: 3.6367202
• 摩尔折射率: 89.5443 cm^3
• 极化性: 36.870815 Å^3
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.96
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2