N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 618811
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(=O)C2CCCC2)CCC(NC(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H27N5O2/c28-20(17-14-23-22(24-15-17)26-18-8-2-1-3-9-18)25-19-10-12-27(13-11-19)21(29)16-6-4-5-7-16/h1-3,8-9,14-16,19H,4-7,10-13H2,(H,25,28)(H,23,24,26)
• InChIKey: AFHVKMUYMKKRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-cyclopentanecarbonylpiperidin-4-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[1-(cyclopentylcarbonyl)-4-piperidinyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1653914
• LogD (pH = 7.4): 2.1653957
• Log P: 2.1653976
• Molar Refractivity: 111.4531 cm^3
• Polarizability: 42.123035 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.83
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5