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

• ChemBase编号: 761513
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12c(c(nc(n1)COC)NCCc1[nH]c(=O)cc(n1)C)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nc(C)cc(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7O2/c1-9-6-13(23)19-11(18-9)4-5-16-14-10-7-17-22(2)15(10)21-12(20-14)8-24-3/h6-7H,4-5,8H2,1-3H3,(H,16,20,21)(H,18,19,23)
• InChIKey: UECHXFYLIXWVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.247042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14832705
• LogD (pH = 7.4): 0.1428173
• Log P: 0.14841892
• 摩尔折射率: 102.8002 cm^3
• 极化性: 33.367622 Å^3
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.7
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 6