N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 377460
• 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)c(ccc2)C)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Cc1cc(C(=O)N(C(c2ccccn2)C2CC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N3O/c1-14-7-6-8-17-18(13-15(2)24-20(14)17)22(26)25(3)21(16-10-11-16)19-9-4-5-12-23-19/h4-9,12-13,16,21H,10-11H2,1-3H3
• InChIKey: CQODBBGZWYCDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-N,2,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6366959
• LogD (pH = 7.4): 3.6542633
• Log P: 3.6544907
• 摩尔折射率: 102.1046 cm^3
• 极化性: 40.515156 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4