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

• ChemBase ID: 553865
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N(C)C)CCC2)c(n[nH]c1)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C15H20N6O/c1-9-10(8-17-20-9)14(22)18-12-5-4-6-13-11(12)7-16-15(19-13)21(2)3/h7-8,12H,4-6H2,1-3H3,(H,17,20)(H,18,22)
• InChIKey: XTEGJFUGACGCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9262416
• LogD (pH = 7.4): 0.9333628
• Log P: 0.93361783
• Molar Refractivity: 85.7215 cm^3
• Polarizability: 30.952553 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -4.38
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2