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

• ChemBase ID: 851432
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C(=O)c2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)C(=O)c1ccoc1
• InChI: InChI=1S/C16H17N5O3/c22-12-7-20(15-13-1-3-17-14(13)18-10-19-15)4-5-21(8-12)16(23)11-2-6-24-9-11/h1-3,6,9-10,12,22H,4-5,7-8H2,(H,17,18,19)
• InChIKey: PQSVVUOOYBSJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8282838
• LogD (pH = 7.4): 0.47006246
• Log P: 0.6565598
• Molar Refractivity: 87.9712 cm^3
• Polarizability: 32.672222 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.57
• LOG S: -2.41
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 2