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

• ChemBase编号: 552111
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1CN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H20N4/c1-2-7-15(8-3-1)20-23-19-11-6-9-17(19)21(24-20)25-13-16(14-25)18-10-4-5-12-22-18/h1-5,7-8,10,12,16H,6,9,11,13-14H2
• InChIKey: NYYNKSZIUCQNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}azetidin-3-yl)pyridine
• 别名: 2-phenyl-4-[3-(2-pyridinyl)-1-azetidinyl]-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): 4.236393
• LogD (pH = 7.4): 4.732715
• Log P: 4.742319
• 摩尔折射率: 110.0537 cm^3
• 极化性: 38.027107 Å^3
• 极化表面积: 41.91 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: 3.12
• LOG S: -2.96
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3