5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine

• ChemBase ID: 750200
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H27N5O/c1-21-20-22-12-17(13-23-20)19(26)25-11-5-4-6-18(25)16-9-7-15(8-10-16)14-24(2)3/h7-10,12-13,18H,4-6,11,14H2,1-3H3,(H,21,22,23)
• InChIKey: IFNHKNUYCKCZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• Synonyms: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-N-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.811573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0817444
• LogD (pH = 7.4): 0.5486055
• Log P: 2.0752952
• Molar Refractivity: 106.7014 cm^3
• Polarizability: 39.471775 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.44
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5