N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-2-carboxamide

• ChemBase ID: 516129
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1ccccn1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-20(2)11-16(23-18(26)15-5-3-4-6-21-15)14-13-22-19(24-17(14)12-20)25-7-9-27-10-8-25/h3-6,13,16H,7-12H2,1-2H3,(H,23,26)
• InChIKey: KQVRANNAFJLGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]pyridine-2-carboxamide
• Synonyms: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0300405
• LogD (pH = 7.4): 2.0347464
• Log P: 2.0348074
• Molar Refractivity: 103.0119 cm^3
• Polarizability: 38.797688 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.98
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 3