N-cyclopropyl-6-ethyl-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 821273
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N(C1CC1)Cc1ncccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O/c1-3-16-7-10-21-19(13-16)20(12-15(2)24-21)22(26)25(18-8-9-18)14-17-6-4-5-11-23-17/h4-7,10-13,18H,3,8-9,14H2,1-2H3
• InChIKey: OMHULOXCZDAFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-ethyl-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-6-ethyl-2-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-cyclopropyl-6-ethyl-2-methyl-N-(2-pyridinylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5496457
• LogD (pH = 7.4): 3.5718024
• Log P: 3.5720901
• 摩尔折射率: 102.2295 cm^3
• 极化性: 40.513317 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.63
• LOG S: -2.67
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5