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

• ChemBase编号: 363859
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2cc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C26H31N5O2/c1-17(2)23-14-20(33-30-23)15-27-26(32)19-10-7-13-31(16-19)25-21-11-6-12-22(21)28-24(29-25)18-8-4-3-5-9-18/h3-5,8-9,14,17,19H,6-7,10-13,15-16H2,1-2H3,(H,27,32)
• InChIKey: FNMWTCZYEWCOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8117924
• LogD (pH = 7.4): 5.1965556
• Log P: 5.2045617
• 摩尔折射率: 140.0047 cm^3
• 极化性: 48.97459 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.23
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5