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

• ChemBase编号: 601139
• 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)NCc2onc(c2)CC)CC1
• Canonical SMILES: CCc1noc(c1)CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-19-15-20(32-29-19)16-26-25(31)18-11-13-30(14-12-18)24-21-9-6-10-22(21)27-23(28-24)17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,26,31)
• InChIKey: BMRSGHUWXRFZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.125291
• LogD (pH = 7.4): 4.513835
• Log P: 4.5219607
• 摩尔折射率: 135.5842 cm^3
• 极化性: 47.1339 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5