2-methoxy-1-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 823744
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-10-15(22-17(18-12)13(2)14(3)19-22)20-6-5-7-21(9-8-20)16(23)11-24-4/h10H,5-9,11H2,1-4H3
• InChIKey: IVGLWWBKAMFFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 7-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2,3,5-trimethylpyrazolo[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): 0.5859999
• LogD (pH = 7.4): 0.5863173
• Log P: 0.58632135
• 摩尔折射率: 103.3198 cm^3
• 极化性: 34.739487 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.64
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3