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

• ChemBase编号: 357715
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN2CCN(Cc3cnccc3)CC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H27N5O/c30-24-21-7-2-8-22(21)26-23(27-24)20-6-1-4-18(14-20)16-28-10-12-29(13-11-28)17-19-5-3-9-25-15-19/h1,3-6,9,14-15H,2,7-8,10-13,16-17H2,(H,26,27,30)
• InChIKey: QGOPGLSYPOHTLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.14622766E-4
• LogD (pH = 7.4): 1.7289264
• Log P: 2.0424693
• 摩尔折射率: 119.9667 cm^3
• 极化性: 45.512775 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.84
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5