N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 463099
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c2nc(C(=O)N(Cc3nc(cc(c3)C)C)C)ccc2)cnnc1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C17H18N6O/c1-12-7-13(2)20-14(8-12)9-22(3)17(24)15-5-4-6-16(21-15)23-10-18-19-11-23/h4-8,10-11H,9H2,1-3H3
• InChIKey: RZRGJTXPJMQORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7125661
• LogD (pH = 7.4): 1.0626262
• Log P: 1.0696507
• 摩尔折射率: 102.4452 cm^3
• 极化性: 33.723145 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.44
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4