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

• ChemBase ID: 394976
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H19ClN4O2/c1-10-12-4-2-3-5-14(12)22-15(21-10)6-7-19-16(23)11-8-13(18)17(24)20-9-11/h8-9H,2-7H2,1H3,(H,19,23)(H,20,24)
• InChIKey: MZMUDUSXIWXYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.702342
• LogD (pH = 7.4): 1.6971077
• Log P: 1.7027572
• Molar Refractivity: 92.6916 cm^3
• Polarizability: 34.618298 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.26
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4