N-(1H-imidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 698243
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1c(ncc2c1CCCC2NCc1ncc[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CCCC2NCc1ncc[nH]1
• InChI: InChI=1S/C18H19N5/c1-2-5-13(6-3-1)18-22-11-14-15(7-4-8-16(14)23-18)21-12-17-19-9-10-20-17/h1-3,5-6,9-11,15,21H,4,7-8,12H2,(H,19,20)
• InChIKey: JNKMTJCNMVJTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0892345
• LogD (pH = 7.4): 2.3679988
• Log P: 2.5211158
• Molar Refractivity: 100.0338 cm^3
• Polarizability: 35.16276 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -3.32
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4