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

• ChemBase编号: 855594
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc([nH]c2=O)c2ccccc2)nc2c1CCC2
• InChI: InChI=1S/C22H22N4O2/c1-14-16-8-5-9-19(16)25-20(24-14)12-13-23-21(27)17-10-11-18(26-22(17)28)15-6-3-2-4-7-15/h2-4,6-7,10-11H,5,8-9,12-13H2,1H3,(H,23,27)(H,26,28)
• InChIKey: DJNWHSCSGAOGPS-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)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7070146
• LogD (pH = 7.4): 1.7065856
• Log P: 1.7073627
• 摩尔折射率: 109.0575 cm^3
• 极化性: 40.543526 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5