N,6-dimethyl-2-(quinolin-3-yl)pyrimidin-4-amine

• ChemBase编号: 687616
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(nc(cc(n1)C)NC)c1cc2c(nc1)cccc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H14N4/c1-10-7-14(16-2)19-15(18-10)12-8-11-5-3-4-6-13(11)17-9-12/h3-9H,1-2H3,(H,16,18,19)
• InChIKey: DJLSEIQGJNAYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(quinolin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-(quinolin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-2-quinolin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3365195
• LogD (pH = 7.4): 2.9198716
• Log P: 2.935994
• 摩尔折射率: 87.1535 cm^3
• 极化性: 30.246138 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.44
• LOG S: -3.11
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 2