6-ethyl-2-methyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 392993
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(Cc1cnccc1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C21H23N3O/c1-4-16-7-8-20-18(12-16)19(11-15(3)23-20)21(25)24-14(2)10-17-6-5-9-22-13-17/h5-9,11-14H,4,10H2,1-3H3,(H,24,25)
• InChIKey: XWSHNEWFEZOZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.294389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4106412
• LogD (pH = 7.4): 3.5052454
• Log P: 3.506614
• 摩尔折射率: 99.8176 cm^3
• 极化性: 39.40716 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.13
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5