3-(1-methyl-1H-imidazol-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase编号: 755640
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3n(ccn3)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H23N7O/c1-12(2)15-9-14(22-18-20-11-21-25(15)18)17(26)24-7-4-5-13(10-24)16-19-6-8-23(16)3/h6,8-9,11-13H,4-5,7,10H2,1-3H3
• InChIKey: AICHEKKQKJQOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 7-isopropyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95494986
• LogD (pH = 7.4): 1.6065478
• Log P: 1.6373323
• 摩尔折射率: 110.1844 cm^3
• 极化性: 36.487553 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.64
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3