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

• ChemBase编号: 378872
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(CN(c3nc(nc(c3)CC)N3CCCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(CC)nc(n1)N1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-2-14-9-16(20-17(19-14)21-5-3-4-6-21)22-11-13-10-18-23(7-8-24)15(13)12-22/h9-10,24H,2-8,11-12H2,1H3
• InChIKey: IKXUGXZHTBKQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-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): 0.29253182
• LogD (pH = 7.4): 1.6194509
• Log P: 1.9102298
• 摩尔折射率: 106.8388 cm^3
• 极化性: 34.646103 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.98
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5