2-methoxy-1-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 863992
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-27-15-20(26)24-11-5-10-23(12-13-24)19-14-17(16-6-3-2-4-7-16)22-18-8-9-21-25(18)19/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: POHHFTHJLSAOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 7-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824703
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.843197
• LogD (pH = 7.4): 1.8432348
• Log P: 1.8432353
• 摩尔折射率: 113.8598 cm^3
• 极化性: 40.37441 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4