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

• ChemBase编号: 533168
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(ccn1)CCc1[nH]c(=O)cc(n1)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H17N5O/c1-11-4-3-5-13(18-11)16-17-7-9-21(16)8-6-14-19-12(2)10-15(22)20-14/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,20,22)
• InChIKey: GJQMNRRDXGFJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0318928
• LogD (pH = 7.4): 1.0286099
• Log P: 1.0341007
• 摩尔折射率: 94.3828 cm^3
• 极化性: 32.05777 Å^3
• 极化表面积: 72.17 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: 0.79
• LOG S: -2.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4