1-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}phenyl)ethan-1-one

• ChemBase编号: 454640
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c1(cc(ncn1)c1ccc(C(=O)C)cc1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C15H17N3O/c1-4-18(3)15-9-14(16-10-17-15)13-7-5-12(6-8-13)11(2)19/h5-10H,4H2,1-3H3
• InChIKey: XTBHLRBFOVNBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}phenyl)ethanone
• 别名: 1-(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.962202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6402414
• LogD (pH = 7.4): 2.698964
• Log P: 2.699768
• 摩尔折射率: 77.38 cm^3
• 极化性: 29.907633 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.24
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4