N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 636472
• 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)C)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C22H23N3O/c1-14-7-10-19-17(12-14)18(13-15(2)24-19)22(26)25(3)21(16-8-9-16)20-6-4-5-11-23-20/h4-7,10-13,16,21H,8-9H2,1-3H3
• InChIKey: ZRJLCDQKVXFJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(2-pyridinyl)methyl]-N,2,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6354647
• LogD (pH = 7.4): 3.6542478
• Log P: 3.6544907
• 摩尔折射率: 102.1046 cm^3
• 极化性: 40.51365 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