6-(5-chloro-2-methoxypyridin-4-yl)-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 647135
• 分子式: C13H15ClN4O
• 平均质量: 278.7374
• 单一同位素质量: 278.0934388
• SMILES: c1c(ncnc1c1c(cnc(c1)OC)Cl)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)c1cc(OC)ncc1Cl)C
• InChI: InChI=1S/C13H15ClN4O/c1-4-18(2)12-6-11(16-8-17-12)9-5-13(19-3)15-7-10(9)14/h5-8H,4H2,1-3H3
• InChIKey: ICXCEENOGFOAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-2-methoxypyridin-4-yl)-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-(5-chloro-2-methoxypyridin-4-yl)-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 6-(5-chloro-2-methoxypyridin-4-yl)-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9537423
• LogD (pH = 7.4): 2.9651318
• Log P: 2.965279
• 摩尔折射率: 76.4018 cm^3
• 极化性: 29.662184 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.9
• LOG S: -3.71
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4