6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 831470
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H23FN4O2/c1-25(13-16-5-3-4-8-28-16)21(27)18-10-20(14-11-23-26(2)12-14)24-19-7-6-15(22)9-17(18)19/h6-7,9-12,16H,3-5,8,13H2,1-2H3
• InChIKey: NTKNDBRDVAQVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(oxan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-(1-methylpyrazol-4-yl)-N-(oxan-2-ylmethyl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.895647
• LogD (pH = 7.4): 2.8956878
• Log P: 2.8956883
• 摩尔折射率: 115.5908 cm^3
• 极化性: 41.8053 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4