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

• ChemBase ID: 609090
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1c(onc1C)CN(C(=O)c1nc(nc(c1)CC(C)C)N)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(Cc1onc(n1)C)C)C
• InChI: InChI=1S/C14H20N6O2/c1-8(2)5-10-6-11(18-14(15)17-10)13(21)20(4)7-12-16-9(3)19-22-12/h6,8H,5,7H2,1-4H3,(H2,15,17,18)
• InChIKey: ZNRDQGWMTHRGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.143476
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2838395
• LogD (pH = 7.4): 1.2844017
• Log P: 1.2844088
• Molar Refractivity: 83.4166 cm^3
• Polarizability: 30.043776 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -2.01
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 5