6-(propan-2-yloxy)-N4-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 570157
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1c(nc(cc1OC(C)C)NCc1ncccc1)N
• Canonical SMILES: CC(Oc1cc(NCc2ccccn2)nc(n1)N)C
• InChI: InChI=1S/C13H17N5O/c1-9(2)19-12-7-11(17-13(14)18-12)16-8-10-5-3-4-6-15-10/h3-7,9H,8H2,1-2H3,(H3,14,16,17,18)
• InChIKey: SYALSHZRAGYPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326952
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4207209
• LogD (pH = 7.4): 1.6387577
• Log P: 1.765273
• Molar Refractivity: 75.7536 cm^3
• Polarizability: 27.558264 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -1.7
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5