2-(2-aminopyrimidin-5-yl)-6-chloro-N-ethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 541509
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c1)c1cnc(nc1)N)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(Cl)cc2)c1cnc(nc1)N)C(C)C
• InChI: InChI=1S/C19H20ClN5O/c1-4-25(11(2)3)18(26)15-8-17(12-9-22-19(21)23-10-12)24-16-6-5-13(20)7-14(15)16/h5-11H,4H2,1-3H3,(H2,21,22,23)
• InChIKey: ONQNZMUMARNYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-6-chloro-N-ethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-6-chloro-N-ethyl-N-isopropylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-6-chloro-N-ethyl-N-isopropylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.278767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1218598
• LogD (pH = 7.4): 3.1225452
• Log P: 3.1225538
• 摩尔折射率: 103.6468 cm^3
• 极化性: 41.155987 Å^3
• 极化表面积: 85.0 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: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4