N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 559779
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1c(onc1C)C)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-9(2)14-6-13(19-16-17-8-18-22(14)16)15(23)21(5)7-12-10(3)20-24-11(12)4/h6,8-9H,7H2,1-5H3
• InChIKey: QYKVHGVBYYDJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4033587
• LogD (pH = 7.4): 1.4034014
• Log P: 1.4034019
• 摩尔折射率: 102.0458 cm^3
• 极化性: 32.663353 Å^3
• 极化表面积: 89.42 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: 0
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4