6-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-(6-methylpyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 563030
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(cc(=O)[nH]1)C1CCN(Cc2c(nc[nH]2)C)CC1)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)c1[nH]c(=O)cc(n1)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24N6O/c1-13-3-4-16(10-21-13)20-24-17(9-19(27)25-20)15-5-7-26(8-6-15)11-18-14(2)22-12-23-18/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,22,23)(H,24,25,27)
• InChIKey: DEEKYDNJXGYHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-(6-methylpyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-2-(6-methylpyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-2-(6-methylpyridin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.111996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.652545
• LogD (pH = 7.4): -0.78229886
• Log P: -0.08656893
• 摩尔折射率: 105.8308 cm^3
• 极化性: 39.53416 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4