N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 676088
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C21H23N3O2/c1-12-7-6-8-16-17(10-15(4)23-19(12)16)20(25)22-11-18-13(2)9-14(3)24-21(18)26-5/h6-10H,11H2,1-5H3,(H,22,25)
• InChIKey: IQDDFZNZUQMGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4076734
• LogD (pH = 7.4): 3.4379895
• Log P: 3.438387
• 摩尔折射率: 102.4522 cm^3
• 极化性: 39.90207 Å^3
• 极化表面积: 64.11 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: 3.99
• LOG S: -5.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4