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

• ChemBase编号: 385203
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-2-30-16-13-26-22(30)17-27-25(32)19-11-14-31(15-12-19)24-20-9-6-10-21(20)28-23(29-24)18-7-4-3-5-8-18/h3-5,7-8,13,16,19H,2,6,9-12,14-15,17H2,1H3,(H,27,32)
• InChIKey: MNCXKLSXYRDZNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9734738
• LogD (pH = 7.4): 3.9039083
• Log P: 3.9292588
• 摩尔折射率: 136.9734 cm^3
• 极化性: 47.966625 Å^3
• 极化表面积: 75.94 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: 2.9
• LOG S: -6.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5