N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 405659
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNc1nc(N)nc2c1CCCC2)F
• InChI: InChI=1S/C16H18F2N4O/c1-23-13-7-6-11(17)10(14(13)18)8-20-15-9-4-2-3-5-12(9)21-16(19)22-15/h6-7H,2-5,8H2,1H3,(H3,19,20,21,22)
• InChIKey: ATFBMDYIHWUJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[(2,6-difluoro-3-methoxyphenyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-(2,6-difluoro-3-methoxybenzyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.70384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4261546
• LogD (pH = 7.4): 2.733348
• Log P: 3.1452072
• Molar Refractivity: 86.443 cm^3
• Polarizability: 30.667154 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -4.41
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4