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

• ChemBase ID: 397061
• Molecular Formular: C13H18N6O3
• Molecular Mass: 306.32042
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0036511
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.198508
• LogD (pH = 7.4): -4.169896
• Log P: -4.163998
• Molar Refractivity: 90.5719 cm^3
• Polarizability: 29.417582 Å^3
• Polar Surface Area: 111.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.54
• LOG S: -1.43
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 3