5,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 447649
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12n(nc(c1)C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c(cc(n2)C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C18H21N5O3/c1-10-4-12(3)23-17(19-10)7-15(21-23)18(24)20-16-9-25-8-13(16)6-14-5-11(2)22-26-14/h4-5,7,13,16H,6,8-9H2,1-3H3,(H,20,24)/t13-,16+/m1/s1
• InChIKey: UFABNGJZAIFEDN-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-2-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-2-carboxamide
• 别名: 5,7-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.996792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66299295
• LogD (pH = 7.4): 0.6630024
• Log P: 0.6630026
• 摩尔折射率: 105.9054 cm^3
• 极化性: 35.34542 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: 0.08
• LOG S: -3.17
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4