N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 333861
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1noc(c1)C1CC1)C)N
• InChI: InChI=1S/C16H21N5O/c1-4-5-13-10(2)18-16(17)19-15(13)21(3)9-12-8-14(22-20-12)11-6-7-11/h4,8,11H,1,5-7,9H2,2-3H3,(H2,17,18,19)
• InChIKey: MXEBCTZVBJKIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• Synonyms: 5-allyl-N~4~-[(5-cyclopropylisoxazol-3-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.981777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8339097
• LogD (pH = 7.4): 2.0733013
• Log P: 2.6258588
• Molar Refractivity: 88.8651 cm^3
• Polarizability: 31.841957 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.92
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6