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

• ChemBase编号: 787161
• 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(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C16H21N5O/c1-5-12-8-13(22-19-12)10-20(4)16-9-14(11(2)3)18-15-6-7-17-21(15)16/h6-9,11H,5,10H2,1-4H3
• InChIKey: LROGLHQYUAKQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-ethyl-5-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): 3.0660772
• LogD (pH = 7.4): 3.066125
• Log P: 3.0661254
• 摩尔折射率: 96.3989 cm^3
• 极化性: 31.836206 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 3.01
• LOG S: -3.95
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5