2,6-dimethyl-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 822507
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H17N3O/c1-12-3-4-17-15(9-12)10-16(13(2)21-17)18(22)20-11-14-5-7-19-8-6-14/h3-10H,11H2,1-2H3,(H,20,22)
• InChIKey: XMQYGQNDETZBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2314527
• LogD (pH = 7.4): 2.3549871
• Log P: 2.3568091
• 摩尔折射率: 86.0428 cm^3
• 极化性: 33.86568 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.26
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3