2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 592253
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CC3N(CC2)CCC3)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCN2C(C1)CCC2)c1cccnc1
• InChI: InChI=1S/C23H25N5O/c29-22-13-21(19-6-2-8-24-14-19)25-23(26-22)18-5-1-4-17(12-18)15-27-10-11-28-9-3-7-20(28)16-27/h1-2,4-6,8,12-14,20H,3,7,9-11,15-16H2,(H,25,26,29)
• InChIKey: CUQFDHGZUAAFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)phenyl]-6-(3-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7250665
• LogD (pH = 7.4): -0.49746284
• Log P: 0.763386
• 摩尔折射率: 115.3504 cm^3
• 极化性: 43.73771 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.8
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4