methyl 2-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 344255
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-11-16(26)23(10-13(25)27-6)7-8-24(11)15-12-9-19-22(5)14(12)20-17(21-15)18(2,3)4/h9,11H,7-8,10H2,1-6H3
• InChIKey: AAMXDAUMHKLANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methyl-2-oxopiperazin-1-yl)acetate
• 别名: methyl [4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-2-oxo-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 19.58449
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1153936
• LogD (pH = 7.4): 2.1154456
• Log P: 2.1154463
• 摩尔折射率: 112.0537 cm^3
• 极化性: 38.40718 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5