N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 489456
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c(ncc2c1CCCC2NCc1cn(nc1)C)c1cnccc1
• Canonical SMILES: Cn1ncc(c1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H20N6/c1-24-12-13(9-22-24)8-20-16-5-2-6-17-15(16)11-21-18(23-17)14-4-3-7-19-10-14/h3-4,7,9-12,16,20H,2,5-6,8H2,1H3
• InChIKey: FWTMQFZSLIFPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.929295
• LogD (pH = 7.4): 0.83391005
• Log P: 1.6196158
• Molar Refractivity: 114.4985 cm^3
• Polarizability: 36.007553 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -3.37
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4