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

• ChemBase编号: 377705
• 分子式: C23H26N4S
• 平均质量: 390.54434
• 单一同位素质量: 390.18781785
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H26N4S/c1-17-10-11-19(28-17)16-26-12-14-27(15-13-26)23-20-8-5-9-21(20)24-22(25-23)18-6-3-2-4-7-18/h2-4,6-7,10-11H,5,8-9,12-16H2,1H3
• InChIKey: NTSROIGRBHJFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5977008
• LogD (pH = 7.4): 5.618111
• Log P: 6.2435956
• 摩尔折射率: 127.9418 cm^3
• 极化性: 44.610344 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.67
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4