2-methyl-N4-{2-[methyl(phenyl)amino]propyl}pyrimidine-4,6-diamine

• ChemBase ID: 346179
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(cc(nc1C)N)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNc1cc(N)nc(n1)C
• InChI: InChI=1S/C15H21N5/c1-11(20(3)13-7-5-4-6-8-13)10-17-15-9-14(16)18-12(2)19-15/h4-9,11H,10H2,1-3H3,(H3,16,17,18,19)
• InChIKey: GLAOKBRISROQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N4-{2-[methyl(phenyl)amino]propyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-N4-{2-[methyl(phenyl)amino]propyl}pyrimidine-4,6-diamine
• Synonyms: 2-methyl-N-{2-[methyl(phenyl)amino]propyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49991643
• LogD (pH = 7.4): 1.9213703
• Log P: 2.990999
• Molar Refractivity: 85.8043 cm^3
• Polarizability: 30.676725 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.97
• LOG S: -2.42
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5