2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 472209
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCc1nonc1C)N(C)C
• Canonical SMILES: CN(c1nc(ccc1C(=O)NCc1nonc1C)c1ccccc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-7-5-6-8-14(12)16-10-9-15(18(21-16)24(3)4)19(25)20-11-17-13(2)22-26-23-17/h5-10H,11H2,1-4H3,(H,20,25)
• InChIKey: KNPAUBWVXDWXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2-methylphenyl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-(2-methylphenyl)nicotinamide

理论计算性质

JChem

• 极化性: 38.105686 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.972013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.569564
• LogD (pH = 7.4): 2.6045828
• Log P: 2.6050487
• 摩尔折射率: 101.4762 cm^3

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.97