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

• ChemBase ID: 492829
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-2-8-19-17(23)22-15-7-3-6-14-13(15)11-20-16(21-14)12-5-4-9-18-10-12/h4-5,9-11,15H,2-3,6-8H2,1H3,(H2,19,22,23)
• InChIKey: AZICAQOCJLCTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -4.47

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.548173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.835859
• LogD (pH = 7.4): 1.8444709
• Log P: 1.844582
• Molar Refractivity: 98.4977 cm^3
• Polarizability: 34.1844 Å^3
• Polar Surface Area: 79.8 Å^2