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

• ChemBase ID: 555863
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)Cc1sccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)Cc1cccs1
• InChI: InChI=1S/C19H18N4OS/c24-18(10-14-5-3-9-25-14)22-16-6-1-7-17-15(16)12-21-19(23-17)13-4-2-8-20-11-13/h2-5,8-9,11-12,16H,1,6-7,10H2,(H,22,24)
• InChIKey: WIMCQCIVQWLLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7449858
• LogD (pH = 7.4): 2.7535975
• Log P: 2.7537086
• Molar Refractivity: 107.2635 cm^3
• Polarizability: 37.60983 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -4.79
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4