3-methyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 752945
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC(N1Cc3c(CC1)cccc3)(C)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C23H26N4O2/c1-23(2,27-11-10-16-6-4-5-7-18(16)13-27)14-24-21(28)17-8-9-19-20(12-17)25-15-26(3)22(19)29/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: USXXHTIZXMGOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.023646282
• LogD (pH = 7.4): 1.7893938
• Log P: 2.502892
• Molar Refractivity: 116.7695 cm^3
• Polarizability: 42.853447 Å^3
• Polar Surface Area: 65.01 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: 1.7
• LOG S: -3.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4