1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 557625
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)c2cscc2)CC1)C(=O)O
• Canonical SMILES: Nc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)c1ccsc1
• InChI: InChI=1S/C15H17N5O3S/c16-12-1-3-17-15(18-12)20-5-4-19(7-11(8-20)14(22)23)13(21)10-2-6-24-9-10/h1-3,6,9,11H,4-5,7-8H2,(H,22,23)(H2,16,17,18)
• InChIKey: GWKZYABKIHEKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(3-thienylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0920577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7050902
• LogD (pH = 7.4): -1.1409954
• Log P: -0.7318372
• Molar Refractivity: 91.0493 cm^3
• Polarizability: 32.8903 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.59
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3