4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-2-one

• ChemBase编号: 543642
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c12c(N3CC(=O)NCCC3)nc(nc1n(nc2)C)COC
• Canonical SMILES: COCc1nc(N2CCCNC(=O)C2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N6O2/c1-18-12-9(6-15-18)13(17-10(16-12)8-21-2)19-5-3-4-14-11(20)7-19/h6H,3-5,7-8H2,1-2H3,(H,14,20)
• InChIKey: CBGZULCWZLCHKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18739381
• LogD (pH = 7.4): -0.18676792
• Log P: -0.18675978
• 摩尔折射率: 89.4258 cm^3
• 极化性: 29.205534 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.76
• LOG S: -0.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3