1-(1,2-oxazole-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase ID: 847444
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)c2nocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)c1ccon1
• InChI: InChI=1S/C15H16N6O3/c22-10-7-20(14-11-1-3-16-13(11)17-9-18-14)4-5-21(8-10)15(23)12-2-6-24-19-12/h1-3,6,9-10,22H,4-5,7-8H2,(H,16,17,18)
• InChIKey: MHHYHAYOQSUFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazole-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1,2-oxazole-3-carbonyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• Synonyms: 1-(isoxazol-3-ylcarbonyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2181336
• LogD (pH = 7.4): 0.080212675
• Log P: 0.26671004
• Molar Refractivity: 86.5278 cm^3
• Polarizability: 31.838474 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.51
• LOG S: -0.75
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 2