5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 320487
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1C(COCC)CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H22N4O2/c1-3-15-14-16-8-11(9-17-14)13(19)18-7-5-6-12(18)10-20-4-2/h8-9,12H,3-7,10H2,1-2H3,(H,15,16,17)
• InChIKey: VYCXLNXCHOPHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[2-(ethoxymethyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63141006
• LogD (pH = 7.4): 0.6314959
• Log P: 0.63149697
• Molar Refractivity: 79.4858 cm^3
• Polarizability: 29.080357 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.14
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6