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

• ChemBase编号: 622026
• 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)N(Cc2nocc2)C)CCC1
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H27N5O2/c1-28(16-19-12-14-31-27-19)24(30)18-9-6-13-29(15-18)23-20-10-5-11-21(20)25-22(26-23)17-7-3-2-4-8-17/h2-4,7-8,12,14,18H,5-6,9-11,13,15-16H2,1H3
• InChIKey: MYSXLDAXMRSHFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9439602
• LogD (pH = 7.4): 4.32926
• Log P: 4.3372726
• 摩尔折射率: 130.7088 cm^3
• 极化性: 45.3731 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: 3.46
• LOG S: -5.05
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5