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

• ChemBase ID: 649233
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: C(=O)(N1CCC(NC(=O)c2cnc(nc2)NCC)CC1)NC1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H30N6O2/c1-2-20-18-21-12-14(13-22-18)17(26)23-16-8-10-25(11-9-16)19(27)24-15-6-4-3-5-7-15/h12-13,15-16H,2-11H2,1H3,(H,23,26)(H,24,27)(H,20,21,22)
• InChIKey: WRJSDJIFDMKJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-{1-[(cyclohexylamino)carbonyl]-4-piperidinyl}-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.57543504
• LogD (pH = 7.4): 0.57552415
• Log P: 0.57552546
• Molar Refractivity: 105.8957 cm^3
• Polarizability: 39.221752 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.23
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5