4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 730159
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1ccnc(c1)N)OC
• InChI: InChI=1S/C18H21N3O3/c1-23-14-3-4-16(24-2)15(10-14)13-6-8-21(11-13)18(22)12-5-7-20-17(19)9-12/h3-5,7,9-10,13H,6,8,11H2,1-2H3,(H2,19,20)
• InChIKey: XUJUIHSKIMKSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2869462
• LogD (pH = 7.4): 1.4065508
• Log P: 1.4083291
• Molar Refractivity: 92.8208 cm^3
• Polarizability: 34.677406 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.69
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 4