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

• ChemBase编号: 648233
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1c(onc1C)C)C
• Canonical SMILES: CC(c1nc2ccnn2c(c1)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)14-8-16(21-15(18-14)6-7-17-21)20(5)9-13-11(3)19-22-12(13)4/h6-8,10H,9H2,1-5H3
• InChIKey: BNNFWKZNNUCOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6450622
• LogD (pH = 7.4): 2.6451488
• Log P: 2.6451497
• 摩尔折射率: 97.0442 cm^3
• 极化性: 31.75987 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.89
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4