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

• ChemBase编号: 509110
• 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(Cc2ccncc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H25N5/c1-2-5-19(6-3-1)22-25-21-8-4-7-20(21)23(26-22)28-15-13-27(14-16-28)17-18-9-11-24-12-10-18/h1-3,5-6,9-12H,4,7-8,13-17H2
• InChIKey: DPXGVPBJVVNZNO-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-4-ylmethyl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(pyridin-4-ylmethyl)piperazine
• 别名: 2-phenyl-4-[4-(4-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): 2.4000938
• LogD (pH = 7.4): 4.1847014
• Log P: 4.425328
• 摩尔折射率: 123.8387 cm^3
• 极化性: 43.31736 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: -4.14
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4