1-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 681464
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H26N4OS/c1-17(29)22-14-18(16-30-22)15-27-10-12-28(13-11-27)24-20-8-5-9-21(20)25-23(26-24)19-6-3-2-4-7-19/h2-4,6-7,14,16H,5,8-13,15H2,1H3
• InChIKey: VVMCBDUMHXRFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9699361
• LogD (pH = 7.4): 5.0076885
• Log P: 5.041604
• 摩尔折射率: 133.2883 cm^3
• 极化性: 46.5871 Å^3
• 极化表面积: 49.33 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: 3.93
• LOG S: -4.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5