2-(adamantan-1-yl)-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 679794
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C12(c3nc(c(C(=O)NCc4ncc(nc4)C)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H25N5O2/c1-12-8-23-16(9-22-12)10-24-18(27)17-11-25-20(26-19(17)28)21-5-13-2-14(6-21)4-15(3-13)7-21/h8-9,11,13-15H,2-7,10H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: SVNXICDHNYJUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.861982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.731786
• LogD (pH = 7.4): 2.731659
• Log P: 2.7318046
• Molar Refractivity: 103.7289 cm^3
• Polarizability: 39.568836 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: 2.35
• LOG S: -3.97
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4