4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 539976
• 分子式: C13H15ClN4O3
• 平均质量: 310.7362
• 单一同位素质量: 310.08326804
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C13H15ClN4O3/c1-8-4-15-12-10(14)11(16-18(12)5-8)13(20)17-2-3-21-7-9(19)6-17/h4-5,9,19H,2-3,6-7H2,1H3
• InChIKey: CUFGHUZUBVNTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.0782995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.605446
• LogD (pH = 7.4): 0.605446
• Log P: 0.60544604
• 摩尔折射率: 87.1564 cm^3
• 极化性: 28.881077 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.54
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 1