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

• ChemBase ID: 518480
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)NCc1ccccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-21(24-12-15-6-2-1-3-7-15)26-19-10-4-9-18-17(19)14-23-20(25-18)16-8-5-11-22-13-16/h1-3,5-8,11,13-14,19H,4,9-10,12H2,(H2,24,26,27)
• InChIKey: PILVCAHGIKWIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7187068
• LogD (pH = 7.4): 2.7273188
• Log P: 2.7274299
• Molar Refractivity: 113.8377 cm^3
• Polarizability: 40.097855 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -5.38
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 4