N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 324416
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(nc(cc1OC(C)C)NCc1cc2c(OCO2)cc1)N
• Canonical SMILES: CC(Oc1cc(NCc2ccc3c(c2)OCO3)nc(n1)N)C
• InChI: InChI=1S/C15H18N4O3/c1-9(2)22-14-6-13(18-15(16)19-14)17-7-10-3-4-11-12(5-10)21-8-20-11/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19)
• InChIKey: IMCNQVPSHRNZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-isopropoxypyrimidine-2,4-diamine
• Synonyms: N~4~-(1,3-benzodioxol-5-ylmethyl)-6-isopropoxypyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.361897
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1726283
• LogD (pH = 7.4): 2.3945138
• Log P: 2.524707
• Molar Refractivity: 84.1996 cm^3
• Polarizability: 30.946428 Å^3
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.3
• LOG S: -4.22
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 5