N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 680913
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n12c(nc(cc1NCC1ON=C(C1)CC)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC2ON=C(C2)CC)n2c(n1)ccn2
• InChI: InChI=1S/C15H21N5O/c1-3-5-12-9-15(20-14(18-12)6-7-17-20)16-10-13-8-11(4-2)19-21-13/h6-7,9,13,16H,3-5,8,10H2,1-2H3
• InChIKey: PKNLSYNJVDYBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5062902
• LogD (pH = 7.4): 2.5122795
• Log P: 2.5123565
• 摩尔折射率: 92.0073 cm^3
• 极化性: 30.716036 Å^3
• 极化表面积: 63.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.05
• 极化表面积: 63.81 Å^2
• 可自由旋转的化学键: 6