2-phenyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 858185
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1(ncc(c1)CNC1c2c(nc(nc2)c2ccccc2)CCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CNC1CCCc2c1cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H25N5/c1-15(2)26-14-16(12-24-26)11-22-19-9-6-10-20-18(19)13-23-21(25-20)17-7-4-3-5-8-17/h3-5,7-8,12-15,19,22H,6,9-11H2,1-2H3
• InChIKey: DFLZNZDGCCUNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(1-isopropylpyrazol-4-yl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-phenyl-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0684018
• LogD (pH = 7.4): 2.8234196
• Log P: 3.6136615
• Molar Refractivity: 125.8228 cm^3
• Polarizability: 40.60788 Å^3
• Polar Surface Area: 55.63 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: 2.24
• LOG S: -4.87
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4