2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 515347
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)NCC2(CCN(CC2)C)c2ccccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-3-21-19-22-13-16(14-23-19)18(26)24-15-20(9-11-25(2)12-10-20)17-7-5-4-6-8-17/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,24,26)(H,21,22,23)
• InChIKey: RBERDWQTFLRRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5033038
• LogD (pH = 7.4): 0.14289816
• Log P: 1.6316357
• Molar Refractivity: 106.348 cm^3
• Polarizability: 39.478493 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: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.09
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6