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

• ChemBase编号: 319117
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc(=O)c3c([nH]2)cccc3)nc2c1CCC2
• InChI: InChI=1S/C20H20N4O2/c1-12-13-6-4-8-15(13)24-19(22-12)9-10-21-20(26)17-11-18(25)14-5-2-3-7-16(14)23-17/h2-3,5,7,11H,4,6,8-10H2,1H3,(H,21,26)(H,23,25)
• InChIKey: BUTCFCNYMOWUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.596618
• LogD (pH = 7.4): 2.553407
• Log P: 2.5975478
• 摩尔折射率: 101.5788 cm^3
• 极化性: 37.01633 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4