N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 476885
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n12c(nc(cc1NCCC1(CC(OCC1)(C)C)c1ccccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCCC2(CCOC(C2)(C)C)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C22H28N4O/c1-17-15-20(26-19(25-17)9-12-24-26)23-13-10-22(18-7-5-4-6-8-18)11-14-27-21(2,3)16-22/h4-9,12,15,23H,10-11,13-14,16H2,1-3H3
• InChIKey: ISLQUEDUOLQYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-5-methylpyrazolo[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): 3.2657645
• LogD (pH = 7.4): 3.2658157
• Log P: 3.2658165
• 摩尔折射率: 119.4108 cm^3
• 极化性: 41.341904 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.65
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5