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

• ChemBase编号: 699181
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-32-26(31)21-12-10-19(11-13-21)18-29-14-16-30(17-15-29)25-22-8-5-9-23(22)27-24(28-25)20-6-3-2-4-7-20/h2-4,6-7,10-13H,5,8-9,14-18H2,1H3
• InChIKey: NTEYTNJXGFMVAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6180735
• LogD (pH = 7.4): 5.441684
• Log P: 5.714564
• 摩尔折射率: 138.0209 cm^3
• 极化性: 48.612633 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5