2-(2-amino-6-methylpyridin-3-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 476966
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c(c2c(nc(cc2)C)N)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(nc1N)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)23(13(3)4)20(24)18-15(8-7-9-17(18)25-6)16-11-10-14(5)22-19(16)21/h7-13H,1-6H3,(H2,21,22)
• InChIKey: HJIRMIYTLQUXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-methylpyridin-3-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(2-amino-6-methylpyridin-3-yl)-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-(2-amino-6-methylpyridin-3-yl)-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5102407
• LogD (pH = 7.4): 2.8004067
• Log P: 2.9867876
• 摩尔折射率: 102.3125 cm^3
• 极化性: 39.6986 Å^3
• 极化表面积: 68.45 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: 2.82
• LOG S: -4.1
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5