N-(1-hydroxy-2-methylpropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 652651
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC(CO)(C)C)CCC1
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)(C)C
• InChI: InChI=1S/C23H30N4O2/c1-23(2,15-28)26-22(29)17-10-7-13-27(14-17)21-18-11-6-12-19(18)24-20(25-21)16-8-4-3-5-9-16/h3-5,8-9,17,28H,6-7,10-15H2,1-2H3,(H,26,29)
• InChIKey: JKDCGIUEYXDJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.20398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2355528
• LogD (pH = 7.4): 3.6190279
• Log P: 3.6270173
• 摩尔折射率: 125.629 cm^3
• 极化性: 44.100903 Å^3
• 极化表面积: 78.35 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: 3.76
• LOG S: -5.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5