3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol

• ChemBase ID: 821569
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(Nc1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C18H27N3O/c1-11-4-12(2)20-16(19-11)21-13(3)17-6-14-5-15(7-17)9-18(22,8-14)10-17/h4,13-15,22H,5-10H2,1-3H3,(H,19,20,21)
• InChIKey: FMCJEZBUNQADHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol
• IUPAC Traditional name: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol
• Synonyms: 3-{1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl}adamantan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.665534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8307645
• LogD (pH = 7.4): 1.9888464
• Log P: 1.9912974
• Molar Refractivity: 88.3305 cm^3
• Polarizability: 33.7363 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.96
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3