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

• ChemBase ID: 829694
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: C(=O)(c1c(nccc1)C)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1C)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c1-13-15(6-4-10-22-13)20(26)25-18-8-2-7-17-16(18)12-23-19(24-17)14-5-3-9-21-11-14/h3-6,9-12,18H,2,7-8H2,1H3,(H,25,26)
• InChIKey: FMGQPLINQAHBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6786468
• LogD (pH = 7.4): 1.7323644
• Log P: 1.7330842
• Molar Refractivity: 108.7568 cm^3
• Polarizability: 37.769375 Å^3
• Polar Surface Area: 80.66 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: 1.47
• LOG S: -4.75
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 3