N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 761877
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(nc(cc1NC(c1c(nc(nc1)c1ccncc1)C)C)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H23N7/c1-12-10-17(25-19(22-12)26(4)5)23-13(2)16-11-21-18(24-14(16)3)15-6-8-20-9-7-15/h6-11,13H,1-5H3,(H,22,23,25)
• InChIKey: RUFPYZGPWIDTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2,6-trimethyl-N4-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~,6-trimethyl-N~4~-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.59049
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9849268
• LogD (pH = 7.4): 2.2247133
• Log P: 2.7409096
• Molar Refractivity: 115.7371 cm^3
• Polarizability: 38.88771 Å^3
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -4.8
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 5