N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 583009
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(c2ncccn2)CC(NCc2cnc(c3c(OC)cccc3)nc2)CCC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-28-19-8-3-2-7-18(19)20-25-13-16(14-26-20)12-24-17-6-4-11-27(15-17)21-22-9-5-10-23-21/h2-3,5,7-10,13-14,17,24H,4,6,11-12,15H2,1H3
• InChIKey: LUROVIFVQPNLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.13835427
• LogD (pH = 7.4): 1.5335338
• Log P: 2.8123503
• Molar Refractivity: 120.1837 cm^3
• Polarizability: 42.12713 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.42
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 5