4-(1H-imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase ID: 660571
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-18(16-12-22-19(23-13-16)24-17-4-2-1-3-5-17)26-9-6-20(28,7-10-26)14-25-11-8-21-15-25/h1-5,8,11-13,15,28H,6-7,9-10,14H2,(H,22,23,24)
• InChIKey: LQMNOVPVYQOZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• Synonyms: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.796819
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0849213
• LogD (pH = 7.4): 0.5494158
• Log P: 0.6151949
• Molar Refractivity: 105.5807 cm^3
• Polarizability: 39.39644 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.88
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5