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

• ChemBase编号: 817407
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CCn2c(ncc2)C)C)CC1
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H32N6O/c1-19-27-13-16-31(19)18-17-30(2)26(33)21-11-14-32(15-12-21)25-22-9-6-10-23(22)28-24(29-25)20-7-4-3-5-8-20/h3-5,7-8,13,16,21H,6,9-12,14-15,17-18H2,1-2H3
• InChIKey: QTSSMGNSLFMUDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4289773
• LogD (pH = 7.4): 3.6696105
• Log P: 3.9255655
• 摩尔折射率: 141.7116 cm^3
• 极化性: 49.81423 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 3.32
• LOG S: -6.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6