5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-2,1,3-benzothiadiazole

• ChemBase编号: 511263
• 分子式: C24H24N6S
• 平均质量: 428.55256
• 单一同位素质量: 428.1783158
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2ccc3c(c2)nsn3)c2c(n1)CCC2
• InChI: InChI=1S/C24H24N6S/c1-2-5-18(6-3-1)23-25-20-8-4-7-19(20)24(26-23)30-13-11-29(12-14-30)16-17-9-10-21-22(15-17)28-31-27-21/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2
• InChIKey: WMXWULJOTVLUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC传统名: 5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-2,1,3-benzothiadiazole
• 别名: 5-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.174743
• LogD (pH = 7.4): 5.683724
• Log P: 5.791174
• 摩尔折射率: 136.478 cm^3
• 极化性: 48.66553 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.0
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4