2-(phenylamino)-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 515197
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@H]1CNCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H19N5O/c22-15(20-14-7-4-8-17-11-14)12-9-18-16(19-10-12)21-13-5-2-1-3-6-13/h1-3,5-6,9-10,14,17H,4,7-8,11H2,(H,20,22)(H,18,19,21)/t14-/m1/s1
• InChIKey: AFFDSIBBQCGHBL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.767294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.831762
• LogD (pH = 7.4): -0.75157017
• Log P: 1.3439248
• Molar Refractivity: 85.0652 cm^3
• Polarizability: 32.11238 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.06
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 4