N-[2-(2-oxoimidazolidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 537564
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: c12n(c(cc(n1)C(=O)NCCN1C(=O)NCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C14H19N7O2/c1-9(2)11-7-10(19-13-17-8-18-21(11)13)12(22)15-3-5-20-6-4-16-14(20)23/h7-9H,3-6H2,1-2H3,(H,15,22)(H,16,23)
• InChIKey: CJWCDXYPSBZVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.155932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27608037
• LogD (pH = 7.4): -0.2760804
• Log P: -0.2760797
• 摩尔折射率: 95.248 cm^3
• 极化性: 30.747015 Å^3
• 极化表面积: 104.52 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: 2
• Log P: -0.62
• LOG S: -2.29
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 5