N,2,5-trimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 449910
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(nc(cc1N(CC1(COC1)C)C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(CC1(C)COC1)C)C
• InChI: InChI=1S/C14H20N4O/c1-10-6-13(17(4)7-14(3)8-19-9-14)18-12(15-10)5-11(2)16-18/h5-6H,7-9H2,1-4H3
• InChIKey: HQBLWJGMWVOGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3351307
• LogD (pH = 7.4): 1.3355083
• Log P: 1.3355131
• 摩尔折射率: 84.8201 cm^3
• 极化性: 28.063711 Å^3
• 极化表面积: 42.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.58
• 极化表面积: 42.66 Å^2