2-amino-6-(2-methylpropyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-4-carboxamide

• ChemBase ID: 616680
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(n[nH]c1CNC(=O)c1nc(nc(c1)CC(C)C)N)c1ccccc1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H21N7O/c1-11(2)8-13-9-14(22-18(19)21-13)17(26)20-10-15-23-16(25-24-15)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,20,26)(H2,19,21,22)(H,23,24,25)
• InChIKey: HVCFWYSTQKUQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylpropyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylpropyl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isobutyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050593
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7342777
• LogD (pH = 7.4): 2.6511803
• Log P: 2.7360945
• Molar Refractivity: 111.552 cm^3
• Polarizability: 37.44538 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.06
• LOG S: -4.38
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 6