2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 846791
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2)F)NC1C(=O)N(CC1)C
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C21H21FN6O2/c1-3-23-21-24-10-12(11-25-21)17-9-15(14-5-4-13(22)8-18(14)26-17)19(29)27-16-6-7-28(2)20(16)30/h4-5,8-11,16H,3,6-7H2,1-2H3,(H,27,29)(H,23,24,25)
• InChIKey: JWFLRUMNYWDJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-[2-(ethylamino)pyrimidin-5-yl]-7-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 2-[2-(ethylamino)-5-pyrimidinyl]-7-fluoro-N-(1-methyl-2-oxo-3-pyrrolidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.100889
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1841793
• LogD (pH = 7.4): 1.1846343
• Log P: 1.18464
• 摩尔折射率: 110.8296 cm^3
• 极化性: 43.106552 Å^3
• 极化表面积: 100.11 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: 2
• Log P: 2.32
• LOG S: -4.16
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5