N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 572706
• Molecular Formular: C20H19F3N6
• Molecular Mass: 400.4002696
• Monoisotopic Mass: 400.1623293
• SMILES: C(c1cc(c2nc(nnc2)NCc2nc3c(c(n2)C)CCCC3)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2cccc(c2)C(F)(F)F)nc2c1CCCC2
• InChI: InChI=1S/C20H19F3N6/c1-12-15-7-2-3-8-16(15)27-18(26-12)11-24-19-28-17(10-25-29-19)13-5-4-6-14(9-13)20(21,22)23/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,24,28,29)
• InChIKey: DNAKOGGULSCYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.01435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7356963
• LogD (pH = 7.4): 3.7356956
• Log P: 3.7357993
• Molar Refractivity: 105.9008 cm^3
• Polarizability: 38.635685 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -6.77
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4