N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 681225
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1c(NC(CCN(C)C)c2ccccc2)c(cnc1N)C
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1nc(N)ncc1C)C
• InChI: InChI=1S/C16H23N5/c1-12-11-18-16(17)20-15(12)19-14(9-10-21(2)3)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: HSHXNRDSAYHVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.612371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2006347
• LogD (pH = 7.4): 0.37315336
• Log P: 2.343097
• Molar Refractivity: 90.0845 cm^3
• Polarizability: 32.91195 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -1.62
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6