1-(6-aminopyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 846623
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC(C1)C(=O)O)c1ncnc(c1)N
• InChI: InChI=1S/C16H20N6O2/c1-11-6-13(2-3-18-11)21-4-5-22(9-12(8-21)16(23)24)15-7-14(17)19-10-20-15/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,23,24)(H2,17,19,20)
• InChIKey: VYKPYMCTZNOEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7992156
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3687341
• LogD (pH = 7.4): -1.0639658
• Log P: -0.94152653
• Molar Refractivity: 92.3024 cm^3
• Polarizability: 33.287388 Å^3
• Polar Surface Area: 108.47 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: 0.44
• LOG S: -1.57
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 3