1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)urea

• ChemBase ID: 339790
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)Nc1sccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)Nc1cccs1
• InChI: InChI=1S/C18H17N5OS/c24-18(23-16-7-3-9-25-16)22-15-6-1-5-14-13(15)11-20-17(21-14)12-4-2-8-19-10-12/h2-4,7-11,15H,1,5-6H2,(H2,22,23,24)
• InChIKey: RQMKVWJDWGUZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)urea
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(thiophen-2-yl)urea
• Synonyms: N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-N'-2-thienylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.778326
• LogD (pH = 7.4): 2.7867608
• Log P: 2.787051
• Molar Refractivity: 107.0492 cm^3
• Polarizability: 36.9092 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -4.92
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 3