N4-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 532598
• Molecular Formular: C15H17N9
• Molecular Mass: 323.35578
• Monoisotopic Mass: 323.16069159
• SMILES: c1(nc([nH]n1)CNc1nc(nc2c1CCCC2)N)c1nccnc1
• Canonical SMILES: Nc1nc(NCc2[nH]nc(n2)c2cnccn2)c2c(n1)CCCC2
• InChI: InChI=1S/C15H17N9/c16-15-20-10-4-2-1-3-9(10)13(22-15)19-8-12-21-14(24-23-12)11-7-17-5-6-18-11/h5-7H,1-4,8H2,(H,21,23,24)(H3,16,19,20,22)
• InChIKey: NUNNOXSIRUFIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.33796
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.5303172
• LogD (pH = 7.4): 0.70538336
• Log P: 0.8296585
• Molar Refractivity: 102.4608 cm^3
• Polarizability: 33.183174 Å^3
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.87
• LOG S: -2.73
• Polar Surface Area: 131.18 Å^2
• Rotatable Bonds: 4