1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-propoxyethan-1-one

• ChemBase ID: 370358
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COCCC)CCC1)C)N1CCCC1
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-11-25-14-19(24)23-10-6-7-16(13-23)17-12-18(21-15(2)20-17)22-8-4-5-9-22/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: KLTWKLZETNBOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-propoxyethan-1-one
• IUPAC Traditional name: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-2-propoxyethanone
• Synonyms: 2-methyl-4-[1-(propoxyacetyl)-3-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.817879
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0565033
• LogD (pH = 7.4): 2.4477108
• Log P: 2.4559286
• Molar Refractivity: 99.7908 cm^3
• Polarizability: 37.66971 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.38
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6