N-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 354362
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H29N5O/c1-19(32)27-22-12-10-20(11-13-22)18-30-14-16-31(17-15-30)26-23-8-5-9-24(23)28-25(29-26)21-6-3-2-4-7-21/h2-4,6-7,10-13H,5,8-9,14-18H2,1H3,(H,27,32)
• InChIKey: PQTVIMGXZBMJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}acetamide
• 别名: N-(4-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6969223
• LogD (pH = 7.4): 4.6114
• Log P: 4.9892073
• 摩尔折射率: 140.8586 cm^3
• 极化性: 49.081688 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5