6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 416628
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12C(C(=O)NCCc3nc4c(c(n3)C)CCC4)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H24N4O3/c1-12-14-4-3-5-17(14)24-19(23-12)8-9-22-21(27)16-11-20(26)25-18-7-6-13(28-2)10-15(16)18/h6-7,10,16H,3-5,8-9,11H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: FOILVOGRYSWFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.159212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6076803
• LogD (pH = 7.4): 1.6080151
• Log P: 1.6080194
• 摩尔折射率: 106.1438 cm^3
• 极化性: 39.797062 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5