N,N,5-trimethyl-2-(quinolin-8-yl)pyrimidin-4-amine

• ChemBase编号: 348048
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1c(c2c3ncccc3ccc2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H16N4/c1-11-10-18-15(19-16(11)20(2)3)13-8-4-6-12-7-5-9-17-14(12)13/h4-10H,1-3H3
• InChIKey: QEPHIZGMNVRFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-(quinolin-8-yl)pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-(quinolin-8-yl)pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-quinolin-8-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.803357
• LogD (pH = 7.4): 3.8797958
• Log P: 3.8808644
• 摩尔折射率: 91.838 cm^3
• 极化性: 32.096714 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.83
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2