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

• ChemBase编号: 823509
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(=O)c(C(=O)N(CC3CCN(Cc4ccccc4)CC3)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24(18(27)17-11-21-20-22-14-23-26(20)19(17)28)12-16-7-9-25(10-8-16)13-15-5-3-2-4-6-15/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: JFBFJWNJGJFHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.991858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.740785
• LogD (pH = 7.4): -0.14246154
• Log P: 1.1144205
• 摩尔折射率: 108.7926 cm^3
• 极化性: 40.187084 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.45
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 5