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

• ChemBase编号: 822681
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1(COC1)C)CC
• Canonical SMILES: CCc1cc(NCC2(C)COC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H22N4O/c1-5-12-6-13(16-7-15(4)8-20-9-15)19-14(17-12)10(2)11(3)18-19/h6,16H,5,7-9H2,1-4H3
• InChIKey: NKKPODPQUDMQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[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): 1.9138825
• LogD (pH = 7.4): 1.9142005
• Log P: 1.9142046
• 摩尔折射率: 90.2534 cm^3
• 极化性: 29.822641 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.31
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4