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

• ChemBase ID: 340489
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C12(c3nc(c(C(=O)NC(c4ncncc4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NC(c1ccncn1)C
• InChI: InChI=1S/C21H25N5O2/c1-12(17-2-3-22-11-24-17)25-18(27)16-10-23-20(26-19(16)28)21-7-13-4-14(8-21)6-15(5-13)9-21/h2-3,10-15H,4-9H2,1H3,(H,25,27)(H,23,26,28)
• InChIKey: KSCAWLFHOWHOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.509354
• LogD (pH = 7.4): 3.5092342
• Log P: 3.5093794
• Molar Refractivity: 104.6094 cm^3
• Polarizability: 39.646168 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -3.83
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4