5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 681133
• Molecular Formular: C19H19N9
• Molecular Mass: 373.41446
• Monoisotopic Mass: 373.17634165
• SMILES: c1(nnn[nH]1)C(Nc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H19N9/c1-11-3-5-13(6-4-11)17-15(14-7-8-16(20)21-9-14)10-22-19(24-17)23-12(2)18-25-27-28-26-18/h3-10,12H,1-2H3,(H2,20,21)(H,22,23,24)(H,25,26,27,28)
• InChIKey: JPVSLTDNGLHBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-tetrazol-5-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0614896
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.6343351
• LogD (pH = 7.4): 0.9371012
• Log P: 0.6226547
• Molar Refractivity: 111.3548 cm^3
• Polarizability: 41.92637 Å^3
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.29
• LOG S: -3.03
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 5