1-(2-{[2-(3,4-dimethylphenoxy)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 320781
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(nc(nc1)NCCOc1cc(c(cc1)C)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-11-5-6-15(9-12(11)2)22-8-7-18-17-19-10-16(14(4)21)13(3)20-17/h5-6,9-10H,7-8H2,1-4H3,(H,18,19,20)
• InChIKey: JHDKRBWUHDEXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5592213
• LogD (pH = 7.4): 2.5611844
• Log P: 2.5612097
• 摩尔折射率: 88.491 cm^3
• 极化性: 32.66327 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6