2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 775937
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C12(c3nc(c(C(=O)NCC4OCCOC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC1COCCO1
• InChI: InChI=1S/C20H27N3O4/c24-17(21-9-15-11-26-1-2-27-15)16-10-22-19(23-18(16)25)20-6-12-3-13(7-20)5-14(4-12)8-20/h10,12-15H,1-9,11H2,(H,21,24)(H,22,23,25)
• InChIKey: JHKSSIKPJMDQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-(1-adamantyl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.870312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7627094
• LogD (pH = 7.4): 2.7625697
• Log P: 2.7627125
• Molar Refractivity: 99.149 cm^3
• Polarizability: 38.06484 Å^3
• Polar Surface Area: 93.57 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: 2.01
• LOG S: -3.64
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 4