N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 662837
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(nc(cc1NCC(c1occc1)N(C)C)C)cc(n2)C
• Canonical SMILES: CN(C(c1ccco1)CNc1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C16H21N5O/c1-11-8-15(21-16(18-11)9-12(2)19-21)17-10-13(20(3)4)14-6-5-7-22-14/h5-9,13,17H,10H2,1-4H3
• InChIKey: CRFBABVJDHUWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N~2~-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-(2-furyl)-N~1~,N~1~-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2253919
• LogD (pH = 7.4): 0.54724294
• Log P: 1.3409134
• 摩尔折射率: 97.0965 cm^3
• 极化性: 32.396557 Å^3
• 极化表面积: 58.6 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: 1
• Log P: 2.5
• LOG S: -2.51
• 极化表面积: 58.6 Å^2
• 可自由旋转的化学键: 5