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

• ChemBase ID: 442823
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H20N4O/c23-18(12-4-1-5-12)22-16-8-2-7-15-14(16)11-20-17(21-15)13-6-3-9-19-10-13/h3,6,9-12,16H,1-2,4-5,7-8H2,(H,22,23)
• InChIKey: AILMMOWTJAPOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1632075
• LogD (pH = 7.4): 2.1718192
• Log P: 2.1719303
• Molar Refractivity: 97.6519 cm^3
• Polarizability: 34.161736 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: 1.09
• LOG S: -3.81
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3