N3-[(2-aminopyrimidin-5-yl)methyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 864465
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: C(=O)(N1CC(C(=O)N(Cc2cnc(nc2)N)C)CCC1)N(C)C
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C15H24N6O2/c1-19(2)15(23)21-6-4-5-12(10-21)13(22)20(3)9-11-7-17-14(16)18-8-11/h7-8,12H,4-6,9-10H2,1-3H3,(H2,16,17,18)
• InChIKey: DBFNLXCWFGHECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-aminopyrimidin-5-yl)methyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-aminopyrimidin-5-yl)methyl]-N1,N1,N3-trimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(2-amino-5-pyrimidinyl)methyl]-N~1~,N~1~,N~3~-trimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9512688
• LogD (pH = 7.4): -0.94890934
• Log P: -0.9488791
• Molar Refractivity: 88.4962 cm^3
• Polarizability: 32.810196 Å^3
• Polar Surface Area: 95.66 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: -0.9
• LOG S: -2.08
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3