N4-methyl-N6-(propan-2-yl)-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 415138
• Molecular Formular: C14H23N7
• Molecular Mass: 289.37932
• Monoisotopic Mass: 289.20149377
• SMILES: c1(n(cnn1)C(C)C)CN(c1cc(ncn1)NC(C)C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H23N7/c1-10(2)18-12-6-13(16-8-15-12)20(5)7-14-19-17-9-21(14)11(3)4/h6,8-11H,7H2,1-5H3,(H,15,16,18)
• InChIKey: RBHZLCQBLWZNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N6-(propan-2-yl)-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N6-isopropyl-N4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N4-methylpyrimidine-4,6-diamine
• Synonyms: N'-isopropyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08070307
• LogD (pH = 7.4): 1.1652029
• Log P: 1.3086324
• Molar Refractivity: 88.3138 cm^3
• Polarizability: 30.998508 Å^3
• Polar Surface Area: 71.76 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: 1.48
• LOG S: -2.57
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6