1-(1-benzylpyrrolidin-3-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 331348
• 分子式: C28H33N5
• 平均质量: 439.59512
• 单一同位素质量: 439.27359608
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CN(CC2)Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H33N5/c1-3-8-22(9-4-1)20-31-15-14-24(21-31)32-16-18-33(19-17-32)28-25-12-7-13-26(25)29-27(30-28)23-10-5-2-6-11-23/h1-6,8-11,24H,7,12-21H2
• InChIKey: RFJZXDRGEWLPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpyrrolidin-3-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(1-benzylpyrrolidin-3-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(1-benzyl-3-pyrrolidinyl)-1-piperazinyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7990178
• LogD (pH = 7.4): 3.7026293
• Log P: 5.6202025
• 摩尔折射率: 146.5813 cm^3
• 极化性: 52.413643 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.89
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5