N,5,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 570581
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c(C(=O)N(Cc3cc(no3)c3ccncc3)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H18N6O2/c1-12-8-13(2)25-18(22-12)16(10-21-25)19(26)24(3)11-15-9-17(23-27-15)14-4-6-20-7-5-14/h4-10H,11H2,1-3H3
• InChIKey: MGPNGMBONIGUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1015211
• LogD (pH = 7.4): 1.1062586
• Log P: 1.1063194
• 摩尔折射率: 110.926 cm^3
• 极化性: 38.07642 Å^3
• 极化表面积: 89.42 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: 0
• Log P: -1.46
• LOG S: -1.91
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4