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

• ChemBase编号: 457233
• 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(Cc2cnccc2)C)CC1
• Canonical SMILES: CC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H29N5/c1-19(17-20-7-6-12-26-18-20)29-13-15-30(16-14-29)25-22-10-5-11-23(22)27-24(28-25)21-8-3-2-4-9-21/h2-4,6-9,12,18-19H,5,10-11,13-17H2,1H3
• InChIKey: MUUBBWWPCMUBNA-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-3-yl)propan-2-yl]piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyridin-3-yl)propan-2-yl]piperazine
• 别名: 4-{4-[1-methyl-2-(3-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): 2.4476516
• LogD (pH = 7.4): 4.4814677
• Log P: 5.1101217
• 摩尔折射率: 133.0125 cm^3
• 极化性: 46.93292 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: -4.64
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5