N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 376502
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1)Nc1ccccc1)NC1CC1
• InChI: InChI=1S/C19H22N6O2/c26-17(23-15-6-7-15)16-12-20-8-9-25(16)18(27)13-10-21-19(22-11-13)24-14-4-2-1-3-5-14/h1-5,10-11,15-16,20H,6-9,12H2,(H,23,26)(H,21,22,24)
• InChIKey: FFYUQJDCOZNIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• Synonyms: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.793198
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0691125
• LogD (pH = 7.4): 0.33639392
• Log P: 0.5027489
• Molar Refractivity: 100.5417 cm^3
• Polarizability: 38.139668 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: 5
• H Donor: 3
• Log P: -1.13
• LOG S: -2.22
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 5