2-(adamantan-1-yl)-4-hydroxy-N-(1-hydroxybutan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 469240
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C12(c3nc(c(C(=O)NC(CO)CC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)CO
• InChI: InChI=1S/C19H27N3O3/c1-2-14(10-23)21-16(24)15-9-20-18(22-17(15)25)19-6-11-3-12(7-19)5-13(4-11)8-19/h9,11-14,23H,2-8,10H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: DUGQZHVALRNCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870652
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.325415
• LogD (pH = 7.4): 3.3252752
• Log P: 3.325418
• Molar Refractivity: 94.5959 cm^3
• Polarizability: 36.154327 Å^3
• Polar Surface Area: 95.34 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: 2.69
• LOG S: -4.02
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 5