6-(2-hydroxyethyl)-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: 533834
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12c(C(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H21N5O4/c1-11-4-14(27-22-11)5-13-9-26-10-16(13)21-18(25)15-7-20-23-8-12(2-3-24)6-19-17(15)23/h4,6-8,13,16,24H,2-3,5,9-10H2,1H3,(H,21,25)/t13-,16+/m1/s1
• InChIKey: KMRVGBLJYVUROP-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 12.8886385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5324765
• LogD (pH = 7.4): -0.53246915
• Log P: -0.5324678
• 摩尔折射率: 108.1071 cm^3
• 极化性: 36.08647 Å^3
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.75
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 6