6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine

• ChemBase编号: 563621
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c2c(c(cc1NCc1ncc(nc1)C)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H20N4/c1-4-14-5-6-17-16(8-14)12(2)7-18(22-17)21-11-15-10-19-13(3)9-20-15/h5-10H,4,11H2,1-3H3,(H,21,22)
• InChIKey: TURQTYFWGXPXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine
• IUPAC传统名: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine
• 别名: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 3.0661423
• Log P: 3.1715178
• 摩尔折射率: 89.5381 cm^3
• 极化性: 34.8967 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.718721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.924994

Provided by Chembridge

• Log P: 3.52
• LOG S: -4.34
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1