N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 575815
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1=C(C(=O)NCCc2nc3c(c(n2)C)CCCC3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O2/c1-10-11-4-2-3-5-12(11)19-14(18-10)8-9-17-16(23)13-6-7-15(22)21-20-13/h2-9H2,1H3,(H,17,23)(H,21,22)
• InChIKey: IJHHDYBYDBIVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1638533
• LogD (pH = 7.4): 1.1641697
• Log P: 1.1641967
• Molar Refractivity: 85.0181 cm^3
• Polarizability: 32.13832 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -2.73
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4