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

• ChemBase编号: 429512
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccn1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c29-23(20-10-4-5-12-24-20)28-15-13-27(14-16-28)22-18-9-6-11-19(18)25-21(26-22)17-7-2-1-3-8-17/h1-5,7-8,10,12H,6,9,11,13-16H2
• InChIKey: CYUNVKUEYJFDRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7468274
• LogD (pH = 7.4): 4.1215997
• Log P: 4.1293063
• 摩尔折射率: 123.7958 cm^3
• 极化性: 42.759556 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3