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

• ChemBase编号: 606950
• 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)c1ncccc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnc(nc1)c1ccccn1)C(=O)N(C)C
• InChI: InChI=1S/C23H21N5O/c1-4-15-8-9-19-17(11-15)18(23(29)28(2)3)12-21(27-19)16-13-25-22(26-14-16)20-7-5-6-10-24-20/h5-14H,4H2,1-3H3
• InChIKey: SXPZRZFZZJHYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.918494
• LogD (pH = 7.4): 3.918583
• Log P: 3.918584
• 摩尔折射率: 122.804 cm^3
• 极化性: 45.708572 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: 2.55
• LOG S: -4.17
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4