N-ethyl-6-fluoro-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 749520
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c1)c1cnc(nc1)C(C)C)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)C(C)C)C(C)C
• InChI: InChI=1S/C22H25FN4O/c1-6-27(14(4)5)22(28)18-10-20(15-11-24-21(13(2)3)25-12-15)26-19-8-7-16(23)9-17(18)19/h7-14H,6H2,1-5H3
• InChIKey: OPDWWFLJGZWEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4444737
• LogD (pH = 7.4): 4.4445167
• Log P: 4.444517
• 摩尔折射率: 108.2378 cm^3
• 极化性: 43.260715 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.01
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5