2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 656224
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2C3(CC3)CCCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCCCC21CC2)c1ccncc1
• InChI: InChI=1S/C23H24N4O/c28-21-15-20(18-7-12-24-13-8-18)25-22(26-21)19-5-3-17(4-6-19)16-27-14-2-1-9-23(27)10-11-23/h3-8,12-13,15H,1-2,9-11,14,16H2,(H,25,26,28)
• InChIKey: RZQWDXKPUYBBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{4-azaspiro[2.5]octan-4-ylmethyl}phenyl)-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-[4-(4-azaspiro[2.5]oct-4-ylmethyl)phenyl]-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.135283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2103895
• LogD (pH = 7.4): 1.5461625
• Log P: 2.2722557
• 摩尔折射率: 111.3319 cm^3
• 极化性: 42.212032 Å^3
• 极化表面积: 57.59 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: 2.88
• LOG S: -4.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4