N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 530082
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(nc2c(cn1)C(NCc1c(ccc(c1)OC)F)CCC2)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CNC1CCCc2c1cnc(n2)N(C)C)F
• InChI: InChI=1S/C18H23FN4O/c1-23(2)18-21-11-14-16(5-4-6-17(14)22-18)20-10-12-9-13(24-3)7-8-15(12)19/h7-9,11,16,20H,4-6,10H2,1-3H3
• InChIKey: PMQJDRASMUTGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N5-[(2-fluoro-5-methoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• Synonyms: N~5~-(2-fluoro-5-methoxybenzyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.29
• LOG S: -3.6
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.60411215
• LogD (pH = 7.4): 2.3314745
• Log P: 2.9671268
• Molar Refractivity: 93.3951 cm^3
• Polarizability: 35.05283 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1