6-methyl-N4-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 741296
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCc1n(ncc1)C
• Canonical SMILES: C=CCc1c(NCCc2ccnn2C)nc(nc1C)N
• InChI: InChI=1S/C14H20N6/c1-4-5-12-10(2)18-14(15)19-13(12)16-8-6-11-7-9-17-20(11)3/h4,7,9H,1,5-6,8H2,2-3H3,(H3,15,16,18,19)
• InChIKey: JOEGIDZSJAQBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[2-(2-methylpyrazol-3-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• Synonyms: 5-allyl-6-methyl-N~4~-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.011738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4987704
• LogD (pH = 7.4): 0.6753004
• Log P: 1.3290662
• Molar Refractivity: 95.0137 cm^3
• Polarizability: 29.62652 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.12
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6