6-(propan-2-yl)-N4-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 850441
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1c(nc(cc1NCCCn1nncc1)C(C)C)N
• Canonical SMILES: Nc1nc(NCCCn2nncc2)cc(n1)C(C)C
• InChI: InChI=1S/C12H19N7/c1-9(2)10-8-11(17-12(13)16-10)14-4-3-6-19-7-5-15-18-19/h5,7-9H,3-4,6H2,1-2H3,(H3,13,14,16,17)
• InChIKey: LLHFOQXEMCPVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N4-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-[3-(1,2,3-triazol-1-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.998735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5384227
• LogD (pH = 7.4): 0.705715
• Log P: 1.2503883
• Molar Refractivity: 87.8837 cm^3
• Polarizability: 27.252653 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.03
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6