7-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 504452
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(Cc1csc(n1)C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H21N5O2S/c1-13-23-15(12-29-13)11-25(2)21(27)18-8-19(14-9-22-26(3)10-14)24-20-7-16(28-4)5-6-17(18)20/h5-10,12H,11H2,1-4H3
• InChIKey: LXWUMNGKHGOATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-methoxy-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.318861
• LogD (pH = 7.4): 2.319946
• Log P: 2.3199599
• 摩尔折射率: 122.7214 cm^3
• 极化性: 44.62593 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5