3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-8-methoxy-2-(2-methylpyrimidin-5-yl)quinoline

• ChemBase编号: 493239
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(nc(cc1C)C)Cc1c(nc2c(c1)cccc2OC)c1cnc(nc1)C
• Canonical SMILES: COc1cccc2c1nc(c1cnc(nc1)C)c(c2)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H21N5O/c1-13-8-14(2)26(25-13)12-17-9-16-6-5-7-19(27-4)21(16)24-20(17)18-10-22-15(3)23-11-18/h5-11H,12H2,1-4H3
• InChIKey: CRKRRBAQZCNCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-8-methoxy-2-(2-methylpyrimidin-5-yl)quinoline
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-8-methoxy-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-8-methoxy-2-(2-methyl-5-pyrimidinyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9798503
• LogD (pH = 7.4): 2.982706
• Log P: 2.9827425
• 摩尔折射率: 115.7526 cm^3
• 极化性: 42.12516 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.83
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3