6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 539511
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1([nH]c(=O)cc(n1)CCNc1ncnc(c1)OC)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)NCCc1cc(=O)[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-24-15-9-13(19-10-20-15)18-7-5-11-8-14(23)22-16(21-11)12-4-2-3-6-17-12/h2-4,6,8-10H,5,7H2,1H3,(H,18,19,20)(H,21,22,23)
• InChIKey: PLEMINHJBLJNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-(pyridin-2-yl)-3H-pyrimidin-4-one
• 别名: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-pyridin-2-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.756961
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.70573694
• LogD (pH = 7.4): 0.7828784
• Log P: 0.80072534
• 摩尔折射率: 91.4645 cm^3
• 极化性: 32.931305 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.47
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6