2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethan-1-ol

• ChemBase ID: 650721
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12cc(c3c4c(CNCC4)ccc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H20N4O/c24-9-8-21-19-17-10-13(4-5-18(17)22-12-23-19)15-3-1-2-14-11-20-7-6-16(14)15/h1-5,10,12,20,24H,6-9,11H2,(H,21,22,23)
• InChIKey: OMBQVNXFCUDPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethanol
• Synonyms: 2-{[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585434
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.188232
• LogD (pH = 7.4): 0.029335618
• Log P: 2.047659
• Molar Refractivity: 97.2939 cm^3
• Polarizability: 38.754055 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -2.18
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4