1-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}ethan-1-one

• ChemBase编号: 595583
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1c(c(cnc1c1cc(C(=O)C)ccc1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C15H17N3O/c1-10-9-16-14(17-15(10)18(3)4)13-7-5-6-12(8-13)11(2)19/h5-9H,1-4H3
• InChIKey: YXHGIZIULPQMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}ethanone
• 别名: 1-{3-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.918
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0090537
• LogD (pH = 7.4): 3.195065
• Log P: 3.1980603
• 摩尔折射率: 88.3195 cm^3
• 极化性: 29.137215 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.29
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3