5-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 425201
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nc(cc1NCC(c1oc(cc1)C)N1CCOCC1)CC)ccn2
• Canonical SMILES: CCc1cc(NCC(c2ccc(o2)C)N2CCOCC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H25N5O2/c1-3-15-12-19(24-18(22-15)6-7-21-24)20-13-16(17-5-4-14(2)26-17)23-8-10-25-11-9-23/h4-7,12,16,20H,3,8-11,13H2,1-2H3
• InChIKey: WWDAIHJJFYFAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]pyrazolo[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): 0.9835831
• LogD (pH = 7.4): 1.8539702
• Log P: 1.89114
• 摩尔折射率: 111.3561 cm^3
• 极化性: 37.89758 Å^3
• 极化表面积: 67.83 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.69
• 极化表面积: 67.83 Å^2
• 可自由旋转的化学键: 6