N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 559885
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N(C)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCc2c1cnc(n2)N(C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-9-24-11-14(12(2)22-24)17(25)20-15-7-6-8-16-13(15)10-19-18(21-16)23(3)4/h10-11,15H,5-9H2,1-4H3,(H,20,25)
• InChIKey: GCUZAUDNFVYMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9293182
• LogD (pH = 7.4): 1.9365312
• Log P: 1.9366243
• Molar Refractivity: 110.2101 cm^3
• Polarizability: 36.37986 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.75
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5