5-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 790992
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C19H23FN6O/c1-26(12-18-24-16-5-4-14(20)7-17(16)25-18)11-13-8-21-19(22-9-13)23-10-15-3-2-6-27-15/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: JHXFWYRUNCHGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8769937
• LogD (pH = 7.4): 1.7499079
• Log P: 1.7878851
• Molar Refractivity: 102.726 cm^3
• Polarizability: 39.460827 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.37
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7