N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 520030
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(c2cc(C(=O)NCc3nc4c(c(n3)C)CCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H20N6O/c1-13-16-7-2-3-8-17(16)24-18(23-13)10-20-19(26)14-5-4-6-15(9-14)25-11-21-22-12-25/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,20,26)
• InChIKey: KBAMFZFYQJBLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3418015
• LogD (pH = 7.4): 1.3420699
• Log P: 1.3420733
• Molar Refractivity: 110.6352 cm^3
• Polarizability: 37.25809 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.44
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4