2-methyl-6-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 420676
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1c(cc(nc1C)C(C)C)NCCCn1ncnc1
• Canonical SMILES: Cc1nc(NCCCn2cncn2)cc(n1)C(C)C
• InChI: InChI=1S/C13H20N6/c1-10(2)12-7-13(18-11(3)17-12)15-5-4-6-19-9-14-8-16-19/h7-10H,4-6H2,1-3H3,(H,15,17,18)
• InChIKey: WLTACXWRWALDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine
• Synonyms: 6-isopropyl-2-methyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.304167
• LogD (pH = 7.4): 1.4832884
• Log P: 1.5786959
• Molar Refractivity: 88.6788 cm^3
• Polarizability: 27.858 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.16
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6