1-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 819187
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)COC)CCC1)CC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-15-11-16(23-18(19-15)13(2)14(3)20-23)21-7-6-8-22(10-9-21)17(24)12-25-4/h11H,5-10,12H2,1-4H3
• InChIKey: JFPQSZHRZSNOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 5-ethyl-7-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2,3-dimethylpyrazolo[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): 1.2865419
• LogD (pH = 7.4): 1.2868532
• Log P: 1.2868571
• 摩尔折射率: 107.9467 cm^3
• 极化性: 36.574566 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: 1.73
• LOG S: -3.2
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4