6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 536341
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cnn1cc(cn2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C17H19N5O3/c1-10-5-18-16-14(6-19-22(16)7-10)17(23)20-15-9-24-8-12(15)4-13-3-11(2)21-25-13/h3,5-7,12,15H,4,8-9H2,1-2H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: WTOPZNYZVMAMNP-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.899733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45963353
• LogD (pH = 7.4): 0.45964083
• Log P: 0.45964217
• 摩尔折射率: 101.5774 cm^3
• 极化性: 33.591183 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 0.76
• LOG S: -2.34
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4