7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine

• ChemBase ID: 821073
• Molecular Formular: C18H18FN5
• Molecular Mass: 323.3674232
• Monoisotopic Mass: 323.15462382
• SMILES: c12c(ncnc1cc(cc2)F)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H18FN5/c1-11-13-4-2-3-5-15(13)24-17(23-11)9-20-18-14-7-6-12(19)8-16(14)21-10-22-18/h6-8,10H,2-5,9H2,1H3,(H,20,21,22)
• InChIKey: CWBXEEVNKDOKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine
• Synonyms: 7-fluoro-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.42017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4126558
• LogD (pH = 7.4): 3.4427993
• Log P: 3.443198
• Molar Refractivity: 91.9617 cm^3
• Polarizability: 34.722645 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.82
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3