2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase ID: 467647
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H24N6O/c29-21(17-14-24-22(25-15-17)27-18-6-2-1-3-7-18)26-19-9-12-28(13-10-19)16-20-8-4-5-11-23-20/h1-8,11,14-15,19H,9-10,12-13,16H2,(H,26,29)(H,24,25,27)
• InChIKey: MAVWOQAGXWVNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21514726
• LogD (pH = 7.4): 1.6679595
• Log P: 1.8578423
• Molar Refractivity: 112.5142 cm^3
• Polarizability: 42.645805 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -1.26
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 6