N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 468322
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1nc(no1)CC(C)C)C)C(C)C)ncn2
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1nc2ncnn2c(c1)C(C)C)C)C
• InChI: InChI=1S/C17H23N7O2/c1-10(2)6-14-21-15(26-22-14)8-23(5)16(25)12-7-13(11(3)4)24-17(20-12)18-9-19-24/h7,9-11H,6,8H2,1-5H3
• InChIKey: KDKIBNATAYWAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5751803
• LogD (pH = 7.4): 2.575181
• Log P: 2.575181
• 摩尔折射率: 109.2066 cm^3
• 极化性: 35.564724 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.14
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6