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

• ChemBase编号: 338208
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2onc(c2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1onc(c1)C
• InChI: InChI=1S/C24H27N5O2/c1-16-13-19(31-28-16)14-25-24(30)18-9-6-12-29(15-18)23-20-10-5-11-21(20)26-22(27-23)17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,25,30)
• InChIKey: FWSDKXBEYLLMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[(3-methyl-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: 13.371139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.625882
• LogD (pH = 7.4): 4.0109205
• Log P: 4.0189304
• 摩尔折射率: 130.8033 cm^3
• 极化性: 45.293613 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 3.55
• LOG S: -6.41
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5