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

• ChemBase编号: 426027
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C25H28N6O/c1-17-13-27-20(14-26-17)15-28-25(32)19-9-6-12-31(16-19)24-21-10-5-11-22(21)29-23(30-24)18-7-3-2-4-8-18/h2-4,7-8,13-14,19H,5-6,9-12,15-16H2,1H3,(H,28,32)
• InChIKey: OQSHPKJLRPBYIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9786527
• LogD (pH = 7.4): 3.363663
• Log P: 3.3716722
• 摩尔折射率: 134.6478 cm^3
• 极化性: 47.521656 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.8149805
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -6.54
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5