2-(4-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 433713
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1c([nH]c(=O)cc1c1ncccc1)c1ccc(CN2C3CCN(CC3)CC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCN2CCC1CC2)c1ccccn1
• InChI: InChI=1S/C23H25N5O/c29-22-15-21(20-3-1-2-10-24-20)25-23(26-22)18-6-4-17(5-7-18)16-28-14-13-27-11-8-19(28)9-12-27/h1-7,10,15,19H,8-9,11-14,16H2,(H,25,26,29)
• InChIKey: FMBOZQNCCJKZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-6-(pyridin-2-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-(1,4-diazabicyclo[3.2.2]non-4-ylmethyl)phenyl]-6-pyridin-2-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.890829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2737973
• LogD (pH = 7.4): -0.41380668
• Log P: 0.82057256
• 摩尔折射率: 115.1992 cm^3
• 极化性: 43.74151 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: 2.07
• LOG S: -3.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4