N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 465200
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H16N8O/c18-11-12-3-1-6-19-15(12)24-9-4-13(5-10-24)21-16(26)14-22-17-20-7-2-8-25(17)23-14/h1-3,6-8,13H,4-5,9-10H2,(H,21,26)
• InChIKey: ZQRHZYUSNLCFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.901914
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3773887
• LogD (pH = 7.4): 1.378314
• Log P: 1.3783271
• 摩尔折射率: 107.0687 cm^3
• 极化性: 34.575005 Å^3
• 极化表面积: 112.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.4
• 极化表面积: 112.1 Å^2
• 可自由旋转的化学键: 3