2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-ethylpropanamide

• ChemBase ID: 398706
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12(c3nc(c(C(=O)NC(C(=O)NCC)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCNC(=O)C(NC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H28N4O3/c1-3-21-16(25)11(2)23-17(26)15-10-22-19(24-18(15)27)20-7-12-4-13(8-20)6-14(5-12)9-20/h10-14H,3-9H2,1-2H3,(H,21,25)(H,23,26)(H,22,24,27)
• InChIKey: KOJWMSAFWSJTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-ethylpropanamide
• IUPAC Traditional name: 2-{[2-(adamantan-1-yl)-4-hydroxypyrimidin-5-yl]formamido}-N-ethylpropanamide
• Synonyms: 2-(1-adamantyl)-N-[2-(ethylamino)-1-methyl-2-oxoethyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.864577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9557898
• LogD (pH = 7.4): 2.9556482
• Log P: 2.955793
• Molar Refractivity: 101.4068 cm^3
• Polarizability: 38.59711 Å^3
• Polar Surface Area: 104.21 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: 2.37
• LOG S: -3.94
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 5