6-(propan-2-yloxy)-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase ID: 580678
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1c(nc(cc1NC(Cc1nccnc1)C)OC(C)C)N
• Canonical SMILES: CC(Cc1cnccn1)Nc1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C14H20N6O/c1-9(2)21-13-7-12(19-14(15)20-13)18-10(3)6-11-8-16-4-5-17-11/h4-5,7-10H,6H2,1-3H3,(H3,15,18,19,20)
• InChIKey: BXKPVJVQESKZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropoxy-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropoxy-N~4~-(1-methyl-2-pyrazin-2-ylethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.365923
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.15921085
• LogD (pH = 7.4): 1.0680511
• Log P: 1.2011883
• Molar Refractivity: 82.7149 cm^3
• Polarizability: 30.284035 Å^3
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.21
• Polar Surface Area: 98.84 Å^2
• Rotatable Bonds: 6