3-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)pyridazine

• ChemBase编号: 752425
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-10-5-11-23-26-19)28-14-12-27(13-15-28)21-17-8-4-9-18(17)24-20(25-21)16-6-2-1-3-7-16/h1-3,5-7,10-11H,4,8-9,12-15H2
• InChIKey: MTAFDNNNDBUYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)pyridazine
• IUPAC传统名: 3-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)pyridazine
• 别名: 2-phenyl-4-[4-(pyridazin-3-ylcarbonyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6124985
• LogD (pH = 7.4): 2.9859965
• Log P: 2.9936867
• 摩尔折射率: 123.6591 cm^3
• 极化性: 41.874245 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.71
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3