2-(adamantan-1-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 433885
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H26N4O2S/c27-18-16(20(28)26-4-1-2-17(26)19-23-3-5-29-19)12-24-21(25-18)22-9-13-6-14(10-22)8-15(7-13)11-22/h3,5,12-15,17H,1-2,4,6-11H2,(H,24,25,27)
• InChIKey: KRAOQVATPXVMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.856836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3752623
• LogD (pH = 7.4): 4.375284
• Log P: 4.375434
• Molar Refractivity: 110.6918 cm^3
• Polarizability: 42.186428 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -4.27
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3