N4-methyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 424086
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(cc(nc1N)C(C)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C14H22N6/c1-10(2)12-7-13(18-14(15)17-12)19(3)6-5-11-8-16-20(4)9-11/h7-10H,5-6H2,1-4H3,(H2,15,17,18)
• InChIKey: ULDJEHIQCDFEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N4-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-methyl-N4-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-methyl-N~4~-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.976978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6578626
• LogD (pH = 7.4): 1.9354254
• Log P: 2.4179835
• Molar Refractivity: 94.1747 cm^3
• Polarizability: 29.871593 Å^3
• Polar Surface Area: 72.86 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: 2.08
• LOG S: -3.19
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5