2-(5-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 567661
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(CN(c3c(c(ncn3)Oc3c(nccc3)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C18H20N6O2/c1-12-17(23-9-14-8-22-24(6-7-25)15(14)10-23)20-11-21-18(12)26-16-4-3-5-19-13(16)2/h3-5,8,11,25H,6-7,9-10H2,1-2H3
• InChIKey: FNFUSKVWYAWDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1414917
• LogD (pH = 7.4): 1.4028953
• Log P: 1.4075602
• 摩尔折射率: 109.7349 cm^3
• 极化性: 36.24121 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5