N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 785644
• Molecular Formular: C10H14N6O
• Molecular Mass: 234.25776
• Monoisotopic Mass: 234.1229091
• SMILES: n1c(N(Cc2nnc(o2)C)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C10H14N6O/c1-6-4-12-10(11)13-9(6)16(3)5-8-15-14-7(2)17-8/h4H,5H2,1-3H3,(H2,11,12,13)
• InChIKey: MBAJBHALNSWTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,5-dimethyl-N4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,5-dimethyl-N~4~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.61787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2034228
• LogD (pH = 7.4): -0.13633421
• Log P: 0.017662326
• Molar Refractivity: 66.4579 cm^3
• Polarizability: 22.80461 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.79
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3