2-(adamantan-1-yl)-5-[(3S)-3-aminopiperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 853437
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)N2C[C@@H](N)CCC2)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O2/c21-15-2-1-3-24(11-15)18(26)16-10-22-19(23-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)/t12?,13?,14?,15-,20?/m0/s1
• InChIKey: KYBACYZTVRZLGT-XACAWQSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-5-[(3S)-3-aminopiperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(adamantan-1-yl)-5-[(3S)-3-aminopiperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(1-adamantyl)-5-{[(3S)-3-aminopiperidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.879879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14700913
• LogD (pH = 7.4): 0.9998931
• Log P: 2.8372529
• Molar Refractivity: 99.4185 cm^3
• Polarizability: 38.154522 Å^3
• Polar Surface Area: 92.34 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: 1.2
• LOG S: -2.82
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2