2-(ethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase ID: 712048
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-21-20-22-14-17(15-23-20)19(26)24-18-9-12-25(13-10-18)11-8-16-6-4-3-5-7-16/h3-7,14-15,18H,2,8-13H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: CSNJTKPXSJMLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4340197
• LogD (pH = 7.4): 0.23045325
• Log P: 1.6723644
• Molar Refractivity: 106.4045 cm^3
• Polarizability: 39.402916 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.02
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7