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

• ChemBase编号: 539745
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: c12c(CN(c3nc(c(S(=O)(=O)C)cn3)C3CNCCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O3S/c1-27(25,26)15-9-19-17(21-16(15)12-3-2-4-18-7-12)22-10-13-8-20-23(5-6-24)14(13)11-22/h8-9,12,18,24H,2-7,10-11H2,1H3
• InChIKey: KMPWBHLHOMFNQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394768
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.9328332
• LogD (pH = 7.4): -2.6761541
• Log P: -0.798811
• 摩尔折射率: 114.21 cm^3
• 极化性: 39.244526 Å^3
• 极化表面积: 113.24 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: 7
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.42
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5