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

• ChemBase编号: 497571
• 分子式: C22H30N4S
• 平均质量: 382.5654
• 单一同位素质量: 382.21911798
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H30N4S/c1-17(11-16-27-2)25-12-14-26(15-13-25)22-19-9-6-10-20(19)23-21(24-22)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
• InChIKey: NKFMLTRXMKJXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylsulfanyl)butan-2-yl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[4-(methylsulfanyl)butan-2-yl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[1-methyl-3-(methylthio)propyl]-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): 2.318943
• LogD (pH = 7.4): 4.3698874
• Log P: 5.308491
• 摩尔折射率: 127.6391 cm^3
• 极化性: 45.052746 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5