N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide

• ChemBase ID: 344023
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CC
• Canonical SMILES: CCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C16H18N4O/c1-2-15(21)19-13-6-3-7-14-12(13)10-18-16(20-14)11-5-4-8-17-9-11/h4-5,8-10,13H,2-3,6-7H2,1H3,(H,19,21)
• InChIKey: IDRNVJUFNFIJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• IUPAC Traditional name: N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]propanamide
• Synonyms: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.676741
• LogD (pH = 7.4): 1.6853527
• Log P: 1.6854638
• Molar Refractivity: 90.2786 cm^3
• Polarizability: 31.206833 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -3.38
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2