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

• ChemBase编号: 743670
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-14-15(10-19-16-4-5-20-23(14)16)17(24)22-8-9-26-13-18(25,12-22)11-21-6-2-3-7-21/h4-5,10,25H,2-3,6-9,11-13H2,1H3
• InChIKey: QXCPAFIIMFJPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5677867
• LogD (pH = 7.4): -1.9905639
• Log P: -0.3500983
• 摩尔折射率: 108.2818 cm^3
• 极化性: 36.83506 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: -0.13
• LOG S: -2.37
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3