5,7-dimethyl-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: 545635
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H21N5O3/c1-10-4-12(3)23-17(20-10)15(7-19-23)18(24)21-16-9-25-8-13(16)6-14-5-11(2)22-26-14/h4-5,7,13,16H,6,8-9H2,1-3H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: OSHCNVYJYUPNDO-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-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: 5,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-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: 12.893848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2771422
• LogD (pH = 7.4): 0.2771509
• Log P: 0.27715227
• 摩尔折射率: 106.2774 cm^3
• 极化性: 35.34545 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: 1.22
• LOG S: -2.83
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4