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

• ChemBase编号: 442088
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-26-15-17(14-23-26)16-27-10-12-28(13-11-27)22-19-8-5-9-20(19)24-21(25-22)18-6-3-2-4-7-18/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: YMDULJNYXRNZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.1939187
• LogD (pH = 7.4): 3.8410747
• Log P: 4.0018215
• 摩尔折射率: 134.899 cm^3
• 极化性: 42.763443 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4