N-methyl-5-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 456452
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-13(2)16-11-19(25-18(22-16)6-9-21-25)24(3)12-15-10-17(23-26-15)14-4-7-20-8-5-14/h4-11,13H,12H2,1-3H3
• InChIKey: HIHLVWBWNDUOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.044784
• LogD (pH = 7.4): 3.0495613
• Log P: 3.0496228
• 摩尔折射率: 109.7878 cm^3
• 极化性: 38.278767 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5