N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethylquinolin-2-amine

• ChemBase编号: 535835
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c(nn(c1)C)C)C(Nc1nc2c(c(c1)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C18H22N4/c1-11-6-7-17-15(8-11)12(2)9-18(20-17)19-13(3)16-10-22(5)21-14(16)4/h6-10,13H,1-5H3,(H,19,20)
• InChIKey: KQRHYLWEOYSPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethylquinolin-2-amine
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,6-dimethylquinolin-2-amine
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6780627
• LogD (pH = 7.4): 3.8198705
• Log P: 3.9252572
• 摩尔折射率: 103.0953 cm^3
• 极化性: 35.251263 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.41
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3