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

• ChemBase编号: 356898
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(Cc2ncccc2)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H29N5/c1-19(18-21-10-5-6-13-26-21)29-14-16-30(17-15-29)25-22-11-7-12-23(22)27-24(28-25)20-8-3-2-4-9-20/h2-6,8-10,13,19H,7,11-12,14-18H2,1H3
• InChIKey: AWIIGAQJXOLKRA-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-[1-(pyridin-2-yl)propan-2-yl]piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyridin-2-yl)propan-2-yl]piperazine
• 别名: 4-{4-[1-methyl-2-(2-pyridinyl)ethyl]-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): 2.6314635
• LogD (pH = 7.4): 4.6353703
• Log P: 5.185713
• 摩尔折射率: 132.4347 cm^3
• 极化性: 46.933525 Å^3
• 极化表面积: 45.15 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: 3.83
• LOG S: -4.98
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5