6-methyl-2-(morpholin-4-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 484087
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nc(NC(c2ncnn2CCC)C)cc(n1)C)N1CCOCC1
• Canonical SMILES: CCCn1ncnc1C(Nc1cc(C)nc(n1)N1CCOCC1)C
• InChI: InChI=1S/C16H25N7O/c1-4-5-23-15(17-11-18-23)13(3)20-14-10-12(2)19-16(21-14)22-6-8-24-9-7-22/h10-11,13H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: OZZCSQHFNRLFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(morpholin-4-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-methyl-2-(morpholin-4-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
• Synonyms: 6-methyl-2-morpholin-4-yl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.729713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.07633188
• LogD (pH = 7.4): 1.3787963
• Log P: 1.8037453
• Molar Refractivity: 107.0538 cm^3
• Polarizability: 34.5846 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6