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

• ChemBase编号: 699057
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C21H28N4S/c1-16(15-26-2)24-11-13-25(14-12-24)21-18-9-6-10-19(18)22-20(23-21)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
• InChIKey: PYZCGRQYXLIISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methylsulfanyl)propan-2-yl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[1-(methylsulfanyl)propan-2-yl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[1-methyl-2-(methylthio)ethyl]-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): 2.3957753
• LogD (pH = 7.4): 4.419791
• Log P: 5.089496
• 摩尔折射率: 122.9277 cm^3
• 极化性: 43.207584 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.77
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4