2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol

• ChemBase ID: 390253
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2c(nc(C34CC5CC(C3)CC(C4)C5)nc2)O)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C20H26N4O2/c25-17-16(18(26)24-10-14-4-15(24)8-21-14)9-22-19(23-17)20-5-11-1-12(6-20)3-13(2-11)7-20/h9,11-15,21H,1-8,10H2,(H,22,23,25)/t11?,12?,13?,14-,15-,20?/m0/s1
• InChIKey: AEWAAPHFGBOALX-JCBMKPRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2489395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49289954
• LogD (pH = 7.4): 0.6827274
• Log P: 2.4248562
• Molar Refractivity: 97.2497 cm^3
• Polarizability: 37.432823 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.48
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2