N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 344969
• Molecular Formular: C24H28N6O
• Molecular Mass: 416.51872
• Monoisotopic Mass: 416.23245955
• SMILES: c1(nc(C(=O)NC(Cn2cncc2)c2ccccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C24H28N6O/c31-23(26-21(16-29-15-12-25-17-29)18-8-2-1-3-9-18)22-19-10-4-5-11-20(19)27-24(28-22)30-13-6-7-14-30/h1-3,8-9,12,15,17,21H,4-7,10-11,13-14,16H2,(H,26,31)
• InChIKey: OGGVDFCYJLWXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.488695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1885607
• LogD (pH = 7.4): 3.6531184
• Log P: 3.7198668
• Molar Refractivity: 121.5227 cm^3
• Polarizability: 45.32138 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -6.48
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6