N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 681216
• Molecular Formular: C14H17F3N6
• Molecular Mass: 326.3201896
• Monoisotopic Mass: 326.14667923
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H17F3N6/c1-18-12-20-7-10(8-21-12)9-23(2)13-19-6-4-11(22-13)3-5-14(15,16)17/h4,6-8H,3,5,9H2,1-2H3,(H,18,20,21)
• InChIKey: AGLYQTLVYPGVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.19
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.88

JChem

• Molar Refractivity: 83.1163 cm^3
• Polarizability: 28.944721 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.555767
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.244149
• LogD (pH = 7.4): 2.2555811
• Log P: 2.2557285