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

• ChemBase编号: 423315
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(N3Cc4c(C3)cnn4CCO)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2Cc3c(C2)cnn3CCO)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-3-4-14-19-15-12(8-17-21(15)2)16(20-14)22-9-11-7-18-23(5-6-24)13(11)10-22/h7-8,24H,3-6,9-10H2,1-2H3
• InChIKey: ANFLVMKXXGMRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]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): 1.173504
• LogD (pH = 7.4): 1.2533536
• Log P: 1.2544738
• 摩尔折射率: 114.7408 cm^3
• 极化性: 34.130165 Å^3
• 极化表面积: 84.89 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.13
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5