2-(ethylamino)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 685790
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(c2ccc(CNC(=O)c3cnc(nc3)NCC)cc2)CC(CCC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C20H27N5O/c1-3-21-20-23-12-17(13-24-20)19(26)22-11-16-6-8-18(9-7-16)25-10-4-5-15(2)14-25/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: HGVAXYXRMKVLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[4-(3-methylpiperidin-1-yl)benzyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3505502
• LogD (pH = 7.4): 2.6741047
• Log P: 2.68028
• Molar Refractivity: 107.2406 cm^3
• Polarizability: 39.08896 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.11
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6