2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 712302
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C12(c3nc(c(C(=O)NCCc4cnccc4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCCc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-19(24-5-3-14-2-1-4-23-12-14)18-13-25-21(26-20(18)28)22-9-15-6-16(10-22)8-17(7-15)11-22/h1-2,4,12-13,15-17H,3,5-11H2,(H,24,27)(H,25,26,28)
• InChIKey: YPEWFIWRBOZYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-hydroxy-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-4-hydroxy-N-(2-pyridin-3-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.873079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.788404
• LogD (pH = 7.4): 3.8785646
• Log P: 3.8800328
• Molar Refractivity: 106.5715 cm^3
• Polarizability: 40.52042 Å^3
• Polar Surface Area: 88.0 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: 2.82
• LOG S: -3.07
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5