6-ethyl-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 567212
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnc(nc1)c1cccnc1)C(=O)N(C)C
• InChI: InChI=1S/C23H21N5O/c1-4-15-7-8-20-18(10-15)19(23(29)28(2)3)11-21(27-20)17-13-25-22(26-14-17)16-6-5-9-24-12-16/h5-14H,4H2,1-3H3
• InChIKey: ZERSALYVKLPGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,N-dimethyl-2-[2-(3-pyridinyl)-5-pyrimidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.522839
• LogD (pH = 7.4): 3.531361
• Log P: 3.531471
• 摩尔折射率: 123.176 cm^3
• 极化性: 45.70108 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.99
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4