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

• ChemBase编号: 751984
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-2-7-18(8-3-1)22-25-21-11-6-10-20(21)23(26-22)28-15-13-27(14-16-28)17-19-9-4-5-12-24-19/h1-5,7-9,12H,6,10-11,13-17H2
• InChIKey: AKDSSBMUDCLOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 2-phenyl-4-[4-(2-pyridinylmethyl)-1-piperazinyl]-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): 3.29806
• LogD (pH = 7.4): 4.5355654
• Log P: 4.5844383
• 摩尔折射率: 123.3165 cm^3
• 极化性: 43.31849 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.5
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4