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

• ChemBase ID: 625505
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H17ClN4O2/c1-9-11-4-2-3-5-13(11)21-14(20-9)8-19-15(22)10-6-12(17)16(23)18-7-10/h6-7H,2-5,8H2,1H3,(H,18,23)(H,19,22)
• InChIKey: QMKZPUMQQYDCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5117681
• LogD (pH = 7.4): 1.5063254
• Log P: 1.5119768
• Molar Refractivity: 87.9922 cm^3
• Polarizability: 32.78673 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.04
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3