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

• ChemBase ID: 627205
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1nc(nc(c1)CC(C)C)N)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C14H21N7O/c1-7(2)5-10-6-11(19-14(15)18-10)13(22)16-8(3)12-17-9(4)20-21-12/h6-8H,5H2,1-4H3,(H,16,22)(H2,15,18,19)(H,17,20,21)
• InChIKey: MGFPCXAQJUUTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027055
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.416224
• LogD (pH = 7.4): 1.4073963
• Log P: 1.4172505
• Molar Refractivity: 85.2592 cm^3
• Polarizability: 30.823824 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.22
• LOG S: -2.45
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 5