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

• ChemBase编号: 790962
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nc(cc1NCC(c1oc(cc1)C)N1CCOCC1)C(C)C)ccn2
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)16-12-20(25-19(23-16)6-7-22-25)21-13-17(18-5-4-15(3)27-18)24-8-10-26-11-9-24/h4-7,12,14,17,21H,8-11,13H2,1-3H3
• InChIKey: FXYCEQITDXOPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]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): 1.5301765
• LogD (pH = 7.4): 2.3972936
• Log P: 2.4341264
• 摩尔折射率: 115.9306 cm^3
• 极化性: 39.73532 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: 2.58
• LOG S: -3.09
• 极化表面积: 67.83 Å^2
• 可自由旋转的化学键: 6