2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

• ChemBase编号: 687278
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)cccc3)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H20N6O/c1-13-9-14(2)24-21(23-13)27-12-15(11-22-27)19-10-17(20(28)26(3)4)16-7-5-6-8-18(16)25-19/h5-12H,1-4H3
• InChIKey: JTGHDGMSTYURRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• IUPAC传统名: 2-[1-(4,6-dimethylpyrimidin-2-yl)pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide
• 别名: 2-[1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-4-yl]-N,N-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5657582
• LogD (pH = 7.4): 2.5658026
• Log P: 2.565803
• 摩尔折射率: 107.7703 cm^3
• 极化性: 42.59802 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3