1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}butan-2-ol

• ChemBase ID: 541026
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(O)CC
• Canonical SMILES: NCCc1nc(NCC(CC)O)c2c(n1)cccc2
• InChI: InChI=1S/C14H20N4O/c1-2-10(19)9-16-14-11-5-3-4-6-12(11)17-13(18-14)7-8-15/h3-6,10,19H,2,7-9,15H2,1H3,(H,16,17,18)
• InChIKey: BTSVWDRXISMOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}butan-2-ol
• Synonyms: 1-{[2-(2-aminoethyl)quinazolin-4-yl]amino}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5310917
• LogD (pH = 7.4): -0.38134018
• Log P: 1.6187392
• Molar Refractivity: 77.2264 cm^3
• Polarizability: 30.313595 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -1.16
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6