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

• ChemBase编号: 491174
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H25N5O/c29-23-19-4-3-5-20(19)25-22(26-23)18-9-7-17(8-10-18)16-27-12-14-28(15-13-27)21-6-1-2-11-24-21/h1-2,6-11H,3-5,12-16H2,(H,25,26,29)
• InChIKey: DHTMXBOTAYYTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.032897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8475634
• LogD (pH = 7.4): 2.6546848
• Log P: 2.8865569
• 摩尔折射率: 116.1661 cm^3
• 极化性: 43.28133 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.77
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4