2-(2-aminoethyl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 360279
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(nc(nc2c1cccc2)CCN)NC(c1ncnn1CC)C
• Canonical SMILES: NCCc1nc(NC(c2ncnn2CC)C)c2c(n1)cccc2
• InChI: InChI=1S/C16H21N7/c1-3-23-16(18-10-19-23)11(2)20-15-12-6-4-5-7-13(12)21-14(22-15)8-9-17/h4-7,10-11H,3,8-9,17H2,1-2H3,(H,20,21,22)
• InChIKey: HGRRWKMZMOAMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.226454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3576359
• LogD (pH = 7.4): -0.209496
• Log P: 1.7901936
• Molar Refractivity: 103.2509 cm^3
• Polarizability: 35.121075 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -1.37
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6