1-(2-aminoethyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 776723
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N7O2/c16-6-8-22-9-12(20-21-22)15(24)17-7-5-13-18-11-4-2-1-3-10(11)14(23)19-13/h1-4,9H,5-8,16H2,(H,17,24)(H,18,19,23)
• InChIKey: KNVRDHYLXMVDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077998
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6057787
• LogD (pH = 7.4): -2.7513533
• Log P: -1.0371839
• Molar Refractivity: 100.4015 cm^3
• Polarizability: 32.240555 Å^3
• Polar Surface Area: 127.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.52
• LOG S: -1.6
• Polar Surface Area: 131.58 Å^2
• Rotatable Bonds: 6