6-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 767945
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1ON=C(C1)C(C)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)13-4-11(22-19-13)6-17-15(21)12-7-18-20-8-10(3)5-16-14(12)20/h5,7-9,11H,4,6H2,1-3H3,(H,17,21)
• InChIKey: TZOIEKSYFYQHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.793537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8016727
• LogD (pH = 7.4): 1.804499
• Log P: 1.8045367
• 摩尔折射率: 92.3316 cm^3
• 极化性: 30.619574 Å^3
• 极化表面积: 80.88 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.92
• 极化表面积: 80.88 Å^2
• 可自由旋转的化学键: 4