6-methyl-N4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 380826
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1c(nc(cc1NCc1cc(no1)C(C)C)C)N
• Canonical SMILES: Cc1cc(NCc2onc(c2)C(C)C)nc(n1)N
• InChI: InChI=1S/C12H17N5O/c1-7(2)10-5-9(18-17-10)6-14-11-4-8(3)15-12(13)16-11/h4-5,7H,6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: WBZUZFFOOBCWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(3-isopropyl-5-isoxazolyl)methyl]-6-methyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.982054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37162507
• LogD (pH = 7.4): 0.72832835
• Log P: 1.4821132
• Molar Refractivity: 72.1925 cm^3
• Polarizability: 25.465763 Å^3
• Polar Surface Area: 89.86 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -2.38
• Polar Surface Area: 89.86 Å^2