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

• ChemBase ID: 651217
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CN(Cc2cscc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1cc[nH]2)Cc1ccsc1
• InChI: InChI=1S/C16H19N5OS/c22-13-8-20(7-12-2-6-23-10-12)4-5-21(9-13)16-14-1-3-17-15(14)18-11-19-16/h1-3,6,10-11,13,22H,4-5,7-9H2,(H,17,18,19)
• InChIKey: YCMOFLCPGSMOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3065338
• LogD (pH = 7.4): 1.0601497
• Log P: 1.9401606
• Molar Refractivity: 92.2345 cm^3
• Polarizability: 34.9332 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: 0.98
• LOG S: -1.43
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3