N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 732520
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-14-13-15-7-3-6-10-18(15)25(14)12-11-24(2)21(27)19-22-17-9-5-4-8-16(17)20(26)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: ZEPSMGFRMPUEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7675133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6950917
• LogD (pH = 7.4): 2.5628684
• Log P: 2.6971645
• Molar Refractivity: 106.0223 cm^3
• Polarizability: 40.11237 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -5.22
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4