6-(1-methylpiperidin-3-yl)-2-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 618294
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(cc(=O)[nH]1)C1CN(CCC1)C)c1cnccc1
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C15H18N4O/c1-19-7-3-5-12(10-19)13-8-14(20)18-15(17-13)11-4-2-6-16-9-11/h2,4,6,8-9,12H,3,5,7,10H2,1H3,(H,17,18,20)
• InChIKey: LTQWGJBNLMRHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.160428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4529026
• LogD (pH = 7.4): -0.728819
• Log P: 0.11194715
• 摩尔折射率: 79.1041 cm^3
• 极化性: 29.59481 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2