1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 397061
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(C(=O)O)CNCC1)cnn2C
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N6O3/c1-18-11-9(5-15-18)12(20)17-10(16-11)7-19-3-2-14-4-8(6-19)13(21)22/h5,8,14H,2-4,6-7H2,1H3,(H,21,22)(H,16,17,20)
• InChIKey: XMLFBCJGOSKZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0036511
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.198508
• LogD (pH = 7.4): -4.169896
• Log P: -4.163998
• 摩尔折射率: 90.5719 cm^3
• 极化性: 29.417582 Å^3
• 极化表面积: 111.85 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: 7
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.43
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 3