4-methyl-2-(propan-2-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 751312
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1c(nc(nc1)C(C)C)C)C
• Canonical SMILES: CC(c1ncc(c(n1)C)C(=O)NC(c1nncn1C(C)C)C)C
• InChI: InChI=1S/C16H24N6O/c1-9(2)14-17-7-13(11(5)19-14)16(23)20-12(6)15-21-18-8-22(15)10(3)4/h7-10,12H,1-6H3,(H,20,23)
• InChIKey: RHHVXCPBJDBBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0992388
• LogD (pH = 7.4): 1.0994568
• Log P: 1.0994599
• Molar Refractivity: 90.7833 cm^3
• Polarizability: 33.26459 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.37
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5