2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 718750
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(C2CN(C(=O)Cc3c(nc(nc3C)N)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H28N6O2/c1-13-16(14(2)23-19(20)22-13)11-17(26)25-7-4-5-15(12-25)18-21-6-8-24(18)9-10-27-3/h6,8,15H,4-5,7,9-12H2,1-3H3,(H2,20,22,23)
• InChIKey: IQTFCQZLJYUWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 5-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7823632
• LogD (pH = 7.4): 0.01692981
• Log P: 0.04739857
• Molar Refractivity: 104.4528 cm^3
• Polarizability: 39.146202 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.33
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6