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

• ChemBase编号: 382391
• 分子式: C15H16Cl2N4O
• 平均质量: 339.21974
• 单一同位素质量: 338.07011651
• SMILES: n1c([nH]c(=O)cc1C1CN(CCC1)C)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CN1CCCC(C1)c1cc(=O)[nH]c(n1)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C15H16Cl2N4O/c1-21-4-2-3-9(8-21)11-7-14(22)20-15(18-11)10-5-12(16)19-13(17)6-10/h5-7,9H,2-4,8H2,1H3,(H,18,20,22)
• InChIKey: FMVSDKDYRFLZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.265706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.790088
• LogD (pH = 7.4): 0.919651
• Log P: 1.5560915
• 摩尔折射率: 90.8363 cm^3
• 极化性: 33.515312 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: 1.72
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2