N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase ID: 417476
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C13H18N6S/c1-8-15-10(7-20-8)6-19(2)12-5-11(16-9-3-4-9)17-13(14)18-12/h5,7,9H,3-4,6H2,1-2H3,(H3,14,16,17,18)
• InChIKey: HRVVMYLZMPTXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-methyl-N~4~-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.047499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3563979
• LogD (pH = 7.4): 1.5877377
• Log P: 1.7226996
• Molar Refractivity: 83.5688 cm^3
• Polarizability: 29.591576 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.33
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5