2-(2-aminoethyl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinazolin-4-amine

• ChemBase ID: 576283
• Molecular Formular: C14H18N8
• Molecular Mass: 298.34632
• Monoisotopic Mass: 298.16544262
• SMILES: n1n[nH]c(n1)CCCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCCc2nnn[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C14H18N8/c15-8-7-12-17-11-5-2-1-4-10(11)14(18-12)16-9-3-6-13-19-21-22-20-13/h1-2,4-5H,3,6-9,15H2,(H,16,17,18)(H,19,20,21,22)
• InChIKey: DYPLTKHOJLDFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[3-(1H-tetrazol-5-yl)propyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 5.10644
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7374849
• LogD (pH = 7.4): -0.5915822
• Log P: -0.5955271
• Molar Refractivity: 87.6459 cm^3
• Polarizability: 32.41634 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 3
• Log P: 0.17
• LOG S: -1.83