5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 486697
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H24N4O3/c1-4-20-19-21-10-14(11-22-19)18(24)23-8-7-13(12-23)16-9-15(25-2)5-6-17(16)26-3/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,20,21,22)
• InChIKey: SWOZFXVKFVWISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4452444
• LogD (pH = 7.4): 1.4453306
• Log P: 1.4453317
• Molar Refractivity: 101.5165 cm^3
• Polarizability: 37.480972 Å^3
• Polar Surface Area: 76.58 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: 0.88
• LOG S: -2.55
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6