N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 403503
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1(nc2c(C(NC(=O)CCn3ncnc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCn1cncn1
• InChI: InChI=1S/C15H21N7O/c1-21(2)15-17-8-11-12(4-3-5-13(11)20-15)19-14(23)6-7-22-10-16-9-18-22/h8-10,12H,3-7H2,1-2H3,(H,19,23)
• InChIKey: NPWXALLRUYATTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747969
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28940222
• LogD (pH = 7.4): 0.2967231
• Log P: 0.29681724
• Molar Refractivity: 99.0479 cm^3
• Polarizability: 32.21518 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.37
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4