N-[3-(cyclohexyloxy)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 560631
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(c(cc(n1)C(=O)NCCCOC1CCCCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCCCOC1CCCCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)16-11-15(22-18-20-12-21-23(16)18)17(24)19-9-6-10-25-14-7-4-3-5-8-14/h11-14H,3-10H2,1-2H3,(H,19,24)
• InChIKey: OLXJYZCJKFMZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.57203
• LogD (pH = 7.4): 2.5720305
• Log P: 2.5720305
• 摩尔折射率: 108.2764 cm^3
• 极化性: 36.36901 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7