N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 490071
• Molecular Formular: C19H22FN5
• Molecular Mass: 339.4098832
• Monoisotopic Mass: 339.18592395
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(c1cc(ncn1)C1CNCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(c1ncnc(c1)C1CCCNC1)C
• InChI: InChI=1S/C19H22FN5/c1-25(11-16-8-14-7-15(20)4-5-17(14)24-16)19-9-18(22-12-23-19)13-3-2-6-21-10-13/h4-5,7-9,12-13,21,24H,2-3,6,10-11H2,1H3
• InChIKey: ATHXJZUKDISCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17553478
• LogD (pH = 7.4): 0.8026805
• Log P: 3.0290306
• Molar Refractivity: 98.1265 cm^3
• Polarizability: 37.72579 Å^3
• Polar Surface Area: 56.84 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: 2.86
• LOG S: -3.11
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4