N4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 587796
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2n2cncn2)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19N7/c18-17-22-14-7-3-2-6-13(14)16(23-17)20-9-12-5-1-4-8-15(12)24-11-19-10-21-24/h1,4-5,8,10-11H,2-3,6-7,9H2,(H3,18,20,22,23)
• InChIKey: DNTFCSDNVCALRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[2-(1H-1,2,4-triazol-1-yl)benzyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.711699
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.69710964
• LogD (pH = 7.4): 2.0041268
• Log P: 2.4167733
• Molar Refractivity: 97.0828 cm^3
• Polarizability: 34.920418 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -3.16
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4