N2,N2,6-trimethyl-N4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase ID: 748069
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: n1c(nc(cc1NC(Cn1ncnc1)C)C)N(C)C
• Canonical SMILES: CC(Cn1cncn1)Nc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C12H19N7/c1-9-5-11(17-12(16-9)18(3)4)15-10(2)6-19-8-13-7-14-19/h5,7-8,10H,6H2,1-4H3,(H,15,16,17)
• InChIKey: VVFIMVAWBXSLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,6-trimethyl-N4-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,6-trimethyl-N4-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,6-trimethyl-N~4~-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.431278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7891228
• LogD (pH = 7.4): 0.46192285
• Log P: 0.9948075
• Molar Refractivity: 88.781 cm^3
• Polarizability: 27.248163 Å^3
• Polar Surface Area: 71.76 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: 1.89
• LOG S: -2.72
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5