5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase ID: 566916
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22FN5/c1-14-16-12-15(20)4-5-17(16)23-18(14)13-24-8-3-9-25(11-10-24)19-21-6-2-7-22-19/h2,4-7,12,23H,3,8-11,13H2,1H3
• InChIKey: GMPHJVDMQOWGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5090228
• LogD (pH = 7.4): 2.2833076
• Log P: 3.1430042
• Molar Refractivity: 98.8466 cm^3
• Polarizability: 37.7324 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -3.53
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3