2-amino-6-(4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 731440
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c12c(c(nc(n2)C)N2CCN(c3nc([nH]c(=O)c3)N)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2nc(N)[nH]c(=O)c2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H21N9O/c1-9-13-14(23(3)22-9)18-10(2)19-15(13)25-6-4-24(5-7-25)11-8-12(26)21-16(17)20-11/h8H,4-7H2,1-3H3,(H3,17,20,21,26)
• InChIKey: OLUPGHXZKDCIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.053493
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.8116404
• LogD (pH = 7.4): 0.8739756
• Log P: 0.88381535
• 摩尔折射率: 119.0798 cm^3
• 极化性: 35.91318 Å^3
• 极化表面积: 117.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -3.35
• 极化表面积: 121.85 Å^2
• 可自由旋转的化学键: 2