N4,N4,5-trimethyl-N2-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase ID: 424754
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1c(c(cnc1NC(Cc1ncccc1C)C)C)N(C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H23N5/c1-11-7-6-8-17-14(11)9-13(3)19-16-18-10-12(2)15(20-16)21(4)5/h6-8,10,13H,9H2,1-5H3,(H,18,19,20)
• InChIKey: VCGVPRUYCAYUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.980478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5354333
• LogD (pH = 7.4): 3.0411525
• Log P: 3.1725042
• Molar Refractivity: 88.7383 cm^3
• Polarizability: 32.168293 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -2.77
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5