2-[4-(azocan-1-ylmethyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 825977
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CCCCCCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCCCCCC1)c1cccnc1
• InChI: InChI=1S/C23H26N4O/c28-22-15-21(20-7-6-12-24-16-20)25-23(26-22)19-10-8-18(9-11-19)17-27-13-4-2-1-3-5-14-27/h6-12,15-16H,1-5,13-14,17H2,(H,25,26,28)
• InChIKey: RTZWAQJLIUXNIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.880889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30597025
• LogD (pH = 7.4): 0.884983
• Log P: 2.1152456
• 摩尔折射率: 113.4331 cm^3
• 极化性: 42.946796 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: 3.68
• LOG S: -5.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4