1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase ID: 681212
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(c2c(onc2C)ncn1)N1CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1c(C)no2)Cc1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-11-14-15(17-10-18-16(14)24-19-11)21-5-4-20(7-12(22)8-21)9-13-3-2-6-23-13/h2-3,6,10,12,22H,4-5,7-9H2,1H3
• InChIKey: RPWIUKGGMVOKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• Synonyms: 1-(2-furylmethyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5728987
• LogD (pH = 7.4): 0.14056526
• Log P: 0.63599676
• Molar Refractivity: 88.7943 cm^3
• Polarizability: 33.2613 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.24
• LOG S: -0.39
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 3