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

• ChemBase ID: 407660
• Molecular Formular: C14H16F3N5
• Molecular Mass: 311.3055496
• Monoisotopic Mass: 311.1357802
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-8-6-9(22-21-8)7-18-13-19-11-5-3-2-4-10(11)12(20-13)14(15,16)17/h6H,2-5,7H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: VXOKAKYCQFSIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8687537
• LogD (pH = 7.4): 2.871166
• Log P: 2.871197
• Molar Refractivity: 78.2912 cm^3
• Polarizability: 27.356945 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.91
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3