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

• ChemBase编号: 784569
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2c3c(n(nc3C)C)ncn2)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H19N9O/c1-9-12-13(22(2)21-9)17-8-18-14(12)24-5-3-23(4-6-24)10-7-11(25)20-15(16)19-10/h7-8H,3-6H2,1-2H3,(H3,16,19,20,25)
• InChIKey: RRKLCNQNELLHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.05362
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.44801
• LogD (pH = 7.4): -0.13046682
• Log P: -0.11627671
• 摩尔折射率: 114.4554 cm^3
• 极化性: 34.15758 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: -0.91
• LOG S: -1.98
• 极化表面积: 121.85 Å^2
• 可自由旋转的化学键: 2