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

• ChemBase编号: 850578
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H22N6O2/c23-15(14-19-16-17-6-2-7-22(16)20-14)18-12-4-8-21(9-5-12)11-13-3-1-10-24-13/h2,6-7,12-13H,1,3-5,8-11H2,(H,18,23)
• InChIKey: AJDUZKJYTDKOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3868232
• LogD (pH = 7.4): -0.5999228
• Log P: 0.45255977
• 摩尔折射率: 100.9467 cm^3
• 极化性: 33.59494 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 4