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

• ChemBase编号: 537227
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(nc(cc1NCc1cc(no1)C(C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1onc(c1)C(C)C)C(C)C
• InChI: InChI=1S/C17H23N5O/c1-10(2)14-8-16(22-17(19-14)6-12(5)20-22)18-9-13-7-15(11(3)4)21-23-13/h6-8,10-11,18H,9H2,1-5H3
• InChIKey: BNHUVZMQORDCDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.104843
• LogD (pH = 7.4): 3.1052115
• Log P: 3.1052163
• 摩尔折射率: 101.3301 cm^3
• 极化性: 33.59546 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.22
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5