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

• ChemBase编号: 485016
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(C(c2nocc2)C)C)CC1
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-17(21-13-16-32-28-21)29(2)25(31)19-11-14-30(15-12-19)24-20-9-6-10-22(20)26-23(27-24)18-7-4-3-5-8-18/h3-5,7-8,13,16-17,19H,6,9-12,14-15H2,1-2H3
• InChIKey: ZKMPMSIQIGEPEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3188305
• LogD (pH = 7.4): 4.7076993
• Log P: 4.7158284
• 摩尔折射率: 135.3567 cm^3
• 极化性: 47.213623 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -5.41
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5