1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethan-1-one

• ChemBase ID: 657342
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: N1(c2cc(ncn2)N)CC(CN(C(=O)COCCC)CC1)O
• Canonical SMILES: CCCOCC(=O)N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C14H23N5O3/c1-2-5-22-9-14(21)19-4-3-18(7-11(20)8-19)13-6-12(15)16-10-17-13/h6,10-11,20H,2-5,7-9H2,1H3,(H2,15,16,17)
• InChIKey: WLXZXYOAYUDQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethan-1-one
• IUPAC Traditional name: 1-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-propoxyethanone
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(propoxyacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480531
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8497423
• LogD (pH = 7.4): -0.5370829
• Log P: -0.3333438
• Molar Refractivity: 84.4881 cm^3
• Polarizability: 31.09429 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.65
• LOG S: -2.21
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5