3-[2-amino-4-methyl-6-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 406962
• Molecular Formular: C16H18N8O2
• Molecular Mass: 354.36652
• Monoisotopic Mass: 354.15527186
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: OC(=O)CCc1c(NCc2cccc(c2)c2nnn[nH]2)nc(nc1C)N
• InChI: InChI=1S/C16H18N8O2/c1-9-12(5-6-13(25)26)15(20-16(17)19-9)18-8-10-3-2-4-11(7-10)14-21-23-24-22-14/h2-4,7H,5-6,8H2,1H3,(H,25,26)(H3,17,18,19,20)(H,21,22,23,24)
• InChIKey: BYKCCOWUPKGSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-methyl-6-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-methyl-6-({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-(2-amino-4-methyl-6-{[3-(1H-tetrazol-5-yl)benzyl]amino}pyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8087916
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.0583923
• LogD (pH = 7.4): -2.6737125
• Log P: -1.0263557
• Molar Refractivity: 110.3509 cm^3
• Polarizability: 35.437366 Å^3
• Polar Surface Area: 155.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 1.69
• LOG S: -2.65
• Polar Surface Area: 155.59 Å^2
• Rotatable Bonds: 7