N-[(5-ethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 678852
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]c2n(c1=O)nc(n2)C)C
• InChI: InChI=1S/C16H18N6O2/c1-4-11-5-6-12(17-7-11)9-21(3)14(23)13-8-18-16-19-10(2)20-22(16)15(13)24/h5-8H,4,9H2,1-3H3,(H,18,19,20)
• InChIKey: KHEGJFYYNPCPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,2-dimethyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.969739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7224698
• LogD (pH = 7.4): 1.7698302
• Log P: 1.7716146
• 摩尔折射率: 90.111 cm^3
• 极化性: 32.84621 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.16
• LOG S: -1.45
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4