N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 618648
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(nc2c(C(NC(=O)CN3C(=O)CCCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1CCCCCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-22(2)18-19-11-13-14(7-6-8-15(13)21-18)20-16(24)12-23-10-5-3-4-9-17(23)25/h11,14H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: OHHGNXNHEUNYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8712504
• LogD (pH = 7.4): 0.87833107
• Log P: 0.8784224
• Molar Refractivity: 96.5696 cm^3
• Polarizability: 36.364864 Å^3
• Polar Surface Area: 78.43 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: 2.13
• LOG S: -3.54
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4