4-cyclobutyl-6-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase ID: 565023
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)n2ncnc2)nc(c1)C1CCC1
• InChI: InChI=1S/C18H20N6/c1-13-9-17(15-3-2-4-15)23-18(22-13)20-10-14-5-7-16(8-6-14)24-12-19-11-21-24/h5-9,11-12,15H,2-4,10H2,1H3,(H,20,22,23)
• InChIKey: UHNUAAVLNNIIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-6-methyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclobutyl-6-methyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• Synonyms: 4-cyclobutyl-6-methyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7315555
• LogD (pH = 7.4): 2.8110607
• Log P: 2.8121767
• Molar Refractivity: 96.1937 cm^3
• Polarizability: 35.625675 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.06
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5