N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase ID: 437630
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-13-15(14-7-4-5-8-17(14)23-13)11-20(27)24-18-9-6-10-19-16(18)12-22-21(25-19)26(2)3/h4-5,7-8,12,18,23H,6,9-11H2,1-3H3,(H,24,27)
• InChIKey: OZKJHFJNPNXJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7693803
• LogD (pH = 7.4): 2.7764614
• Log P: 2.7765524
• Molar Refractivity: 107.7302 cm^3
• Polarizability: 41.37118 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.76
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4