1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 706863
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: Cc1nc(nc(c1C)N1CCC(CC1)(O)c1ccccn1)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-13-14(2)20-17(22(3)4)21-16(13)23-11-8-18(24,9-12-23)15-7-5-6-10-19-15/h5-7,10,24H,8-9,11-12H2,1-4H3
• InChIKey: VBOMIXNOJLNRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-pyridin-2-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61843115
• LogD (pH = 7.4): 1.984355
• Log P: 2.3183377
• Molar Refractivity: 97.1693 cm^3
• Polarizability: 35.814587 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.22
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3