N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyrimidin-4-amine

• ChemBase ID: 400925
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2nc(ncc2)C)cccn1
• Canonical SMILES: Cc1nccc(n1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5/c1-15-20-12-10-18(23-15)22-13-17-9-6-11-21-19(17)24(2)14-16-7-4-3-5-8-16/h3-12H,13-14H2,1-2H3,(H,20,22,23)
• InChIKey: PPDCSHPJVBBXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyrimidin-4-amine
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.96846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1558006
• LogD (pH = 7.4): 3.7195349
• Log P: 3.7844045
• Molar Refractivity: 99.6644 cm^3
• Polarizability: 36.396957 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.47
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6