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

• ChemBase编号: 545041
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC2(COC2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C24H30N4O2/c1-24(15-30-16-24)14-25-23(29)18-9-6-12-28(13-18)22-19-10-5-11-20(19)26-21(27-22)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,25,29)
• InChIKey: YLLBPSXNJNPZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.533148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5891662
• LogD (pH = 7.4): 3.973594
• Log P: 3.9815955
• 摩尔折射率: 128.4613 cm^3
• 极化性: 45.28651 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5