4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 827530
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)C(=O)N1CC(CN3CCCC3)(O)COCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-14-9-15(2)24-17(20-14)10-16(21-24)18(25)23-7-8-27-13-19(26,12-23)11-22-5-3-4-6-22/h9-10,26H,3-8,11-13H2,1-2H3
• InChIKey: HUQNHJIXPUOOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0282323
• LogD (pH = 7.4): -1.429722
• Log P: 0.16712217
• 摩尔折射率: 112.5013 cm^3
• 极化性: 38.59827 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.49
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3