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

• ChemBase ID: 477091
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(C/C(=C/C)/C)CC1)O
• Canonical SMILES: C/C=C(/CN1CCN(CC(C1)O)c1ncnc2c1cc[nH]2)\C
• InChI: InChI=1S/C16H23N5O/c1-3-12(2)8-20-6-7-21(10-13(22)9-20)16-14-4-5-17-15(14)18-11-19-16/h3-5,11,13,22H,6-10H2,1-2H3,(H,17,18,19)/b12-3+
• InChIKey: MHAZMHCRNOJTOF-KGVSQERTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5676636
• LogD (pH = 7.4): 0.77326214
• Log P: 1.7964916
• Molar Refractivity: 89.6343 cm^3
• Polarizability: 33.810936 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -1.76
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3