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

• ChemBase编号: 594043
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nc(cc1N1CCN(C(=O)COC)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)15-11-17(23-16(19-15)10-14(3)20-23)21-6-5-7-22(9-8-21)18(24)12-25-4/h10-11,13H,5-9,12H2,1-4H3
• InChIKey: HVRWMHMPCDUDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-(4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 5-isopropyl-7-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2-methylpyrazolo[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): 1.3160557
• LogD (pH = 7.4): 1.3164175
• Log P: 1.3164221
• 摩尔折射率: 107.48 cm^3
• 极化性: 36.653008 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: 1.62
• LOG S: -3.1
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4