N4-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine

• ChemBase ID: 726878
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)NC(c1nncn1C1CCCC1)C)C
• InChI: InChI=1S/C16H25N7O/c1-10(2)24-14-8-13(20-16(17)21-14)19-11(3)15-22-18-9-23(15)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3,(H3,17,19,20,21)
• InChIKey: DHZPVTHJHYYRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yloxy)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-6-isopropoxypyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-6-isopropoxypyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824111
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7296488
• LogD (pH = 7.4): 1.9255744
• Log P: 2.0428605
• Molar Refractivity: 96.7345 cm^3
• Polarizability: 34.656403 Å^3
• Polar Surface Area: 103.77 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: 2.14
• LOG S: -3.44
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 6