methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate

• ChemBase ID: 565719
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(nc2c(C(NC(=O)CCCC(=O)OC)CCC2)cn1)N(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-20(2)16-17-10-11-12(6-4-7-13(11)19-16)18-14(21)8-5-9-15(22)23-3/h10,12H,4-9H2,1-3H3,(H,18,21)
• InChIKey: CTTLBAGRZFZORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]carbamoyl}butanoate
• Synonyms: methyl 5-{[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0520426
• LogD (pH = 7.4): 1.0591236
• Log P: 1.0592147
• Molar Refractivity: 87.0355 cm^3
• Polarizability: 32.985535 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -4.1
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5