3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase ID: 493128
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2cc(C(=O)O)ccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c18-15-4-5-19-17(20-15)22-7-6-21(10-14(23)11-22)9-12-2-1-3-13(8-12)16(24)25/h1-5,8,14,23H,6-7,9-11H2,(H,24,25)(H2,18,19,20)
• InChIKey: VQBNGPPQBHVVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• Synonyms: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5583963
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.2141669
• LogD (pH = 7.4): -1.529883
• Log P: -1.5235213
• Molar Refractivity: 95.9922 cm^3
• Polarizability: 35.232098 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.67
• LOG S: -3.13
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4