5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine

• ChemBase编号: 864728
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)NC)ccc(c2)F
• Canonical SMILES: CNc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C19H18FN5O/c1-21-19-22-10-12(11-23-19)17-9-15(18(26)25-6-2-3-7-25)14-8-13(20)4-5-16(14)24-17/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22,23)
• InChIKey: QJCFGFPFHQZOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[6-fluoro-4-(pyrrolidine-1-carbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine
• 别名: 5-[6-fluoro-4-(pyrrolidin-1-ylcarbonyl)quinolin-2-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.271662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2380347
• LogD (pH = 7.4): 2.2385156
• Log P: 2.2385218
• 摩尔折射率: 98.1768 cm^3
• 极化性: 38.207226 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3