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

• ChemBase ID: 725793
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N6O/c1-14-16-7-3-4-8-18(16)26-19(25-14)10-12-23-21(28)17-13-24-27(15(17)2)20-9-5-6-11-22-20/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,23,28)
• InChIKey: KRGWNQJXBGPNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4860673
• LogD (pH = 7.4): 2.4864542
• Log P: 2.4864593
• Molar Refractivity: 108.838 cm^3
• Polarizability: 40.179417 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.76
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5