4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 763772
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCC)C)N1CCCC1
• Canonical SMILES: CCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-3-23-12-11-21-8-6-7-16(14-21)17-13-18(20-15(2)19-17)22-9-4-5-10-22/h13,16H,3-12,14H2,1-2H3
• InChIKey: XDFBQKIMJCGKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-[1-(2-ethoxyethyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.04417315
• LogD (pH = 7.4): 1.9063277
• Log P: 2.7601466
• Molar Refractivity: 95.5857 cm^3
• Polarizability: 36.059696 Å^3
• Polar Surface Area: 41.49 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: 1.81
• LOG S: -2.06
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6