N-(4,6-dimethylpyridin-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 502376
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(C(=O)Nc2nc(cc(c2)C)C)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)21-18(10-13)22-20(26)17-7-5-16(6-8-17)11-25(4)12-19-24-23-15(3)27-19/h5-10H,11-12H2,1-4H3,(H,21,22,26)
• InChIKey: HECFKVOKWRALHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0950508
• LogD (pH = 7.4): 1.9008181
• Log P: 1.930248
• 摩尔折射率: 107.2294 cm^3
• 极化性: 39.084377 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.154118
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6