1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 591484
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(CC(C1)C(=O)O)Cc1[nH]ccn1
• InChI: InChI=1S/C14H19N7O2/c15-11-5-13(19-9-18-11)21-4-3-20(6-10(7-21)14(22)23)8-12-16-1-2-17-12/h1-2,5,9-10H,3-4,6-8H2,(H,16,17)(H,22,23)(H2,15,18,19)
• InChIKey: GFEVHIYNTDWZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.016039414
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.5564017
• LogD (pH = 7.4): -2.7538807
• Log P: -2.6853018
• Molar Refractivity: 86.2637 cm^3
• Polarizability: 31.49364 Å^3
• Polar Surface Area: 124.26 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: -0.55
• LOG S: -4.42
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 4