5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine

• ChemBase ID: 516420
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(c(c(ncn1)C)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)Nc1ncnc(c1C)C
• InChI: InChI=1S/C18H20N6/c1-11-12(2)21-10-22-17(11)23-13(3)16-9-20-18(24-14(16)4)15-5-7-19-8-6-15/h5-10,13H,1-4H3,(H,21,22,23)
• InChIKey: RBLPNBPZOBYGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.79
• Polar Surface Area: 76.48 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.787457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8581586
• LogD (pH = 7.4): 2.3587503
• Log P: 2.3711538
• Molar Refractivity: 106.4037 cm^3
• Polarizability: 35.832664 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4