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

• ChemBase编号: 512662
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H24N4O2/c1-13-7-8-19-16(11-13)21(27)17(12-26(19)3)22(28)23-10-9-20-24-14(2)15-5-4-6-18(15)25-20/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,23,28)
• InChIKey: PZHLWBIEFHBGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7819834
• LogD (pH = 7.4): 2.7823296
• Log P: 2.782334
• 摩尔折射率: 109.6238 cm^3
• 极化性: 40.61739 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4