N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 734379
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1c(nc(cc1NCc1c(Oc2cnc(cc2)C)nccc1)C)NC
• Canonical SMILES: CNc1nc(NCc2cccnc2Oc2ccc(nc2)C)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-12-6-7-15(11-21-12)25-17-14(5-4-8-20-17)10-22-16-9-13(2)23-18(19-3)24-16/h4-9,11H,10H2,1-3H3,(H2,19,22,23,24)
• InChIKey: HAEIGOHPHCHIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,6-dimethyl-N4-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: N~2~,6-dimethyl-N~4~-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.014553
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.04700066
• LogD (pH = 7.4): 1.2670981
• Log P: 1.9151486
• Molar Refractivity: 99.4055 cm^3
• Polarizability: 36.151985 Å^3
• Polar Surface Area: 84.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.64
• Polar Surface Area: 84.85 Å^2
• Rotatable Bonds: 6