2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 642435
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(CC(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H23N5O/c1-12-16(13(2)22-18(19)21-12)11-17(24)23-9-5-15(6-10-23)14-3-7-20-8-4-14/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H2,19,21,22)
• InChIKey: DQDHMLWSNPHULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4,6-dimethyl-5-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20771182
• LogD (pH = 7.4): 0.48964673
• Log P: 0.49401045
• Molar Refractivity: 94.1036 cm^3
• Polarizability: 35.269653 Å^3
• Polar Surface Area: 85.0 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: 0.97
• LOG S: -1.1
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3