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

• ChemBase ID: 458266
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C16H24N6/c1-11(2)9-22-10-18-7-12(22)8-19-15-13-5-3-4-6-14(13)20-16(17)21-15/h7,10-11H,3-6,8-9H2,1-2H3,(H3,17,19,20,21)
• InChIKey: ZLQJEHCAWQYQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.676435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.097317494
• LogD (pH = 7.4): 1.8487077
• Log P: 2.286985
• Molar Refractivity: 91.0202 cm^3
• Polarizability: 32.82942 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.86
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5