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

• ChemBase ID: 622647
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COC)CCC1)C)N1CCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-18-15(10-16(19-13)20-7-3-4-8-20)14-6-5-9-21(11-14)17(22)12-23-2/h10,14H,3-9,11-12H2,1-2H3
• InChIKey: SZWUZIOFXKCWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-[1-(methoxyacetyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831017
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2133062
• LogD (pH = 7.4): 1.6047151
• Log P: 1.6129354
• Molar Refractivity: 90.5182 cm^3
• Polarizability: 33.994522 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.26
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4