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

• ChemBase编号: 478704
• 分子式: C22H28N4S2
• 平均质量: 412.61452
• 单一同位素质量: 412.17553892
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CSCCSC2)CC1
• Canonical SMILES: C1CSCC(CS1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4S2/c1-2-5-17(6-3-1)21-23-20-8-4-7-19(20)22(24-21)26-11-9-25(10-12-26)18-15-27-13-14-28-16-18/h1-3,5-6,18H,4,7-16H2
• InChIKey: VYZPRZKVTUNRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(1,4-dithiepan-6-yl)-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): 2.1801987
• LogD (pH = 7.4): 4.1925745
• Log P: 4.7905965
• 摩尔折射率: 133.7424 cm^3
• 极化性: 47.372906 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3