4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine

• ChemBase ID: 360878
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(C(c2cc(c3cc(ncc3)N)ccc2)C)CCCC1
• Canonical SMILES: Nc1nccc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H21N3/c1-13(20-9-2-3-10-20)14-5-4-6-15(11-14)16-7-8-19-17(18)12-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,18,19)
• InChIKey: GKRLRALBOIZVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine
• IUPAC Traditional name: 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine
• Synonyms: 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5212573
• LogD (pH = 7.4): 0.4889377
• Log P: 2.9320996
• Molar Refractivity: 84.5537 cm^3
• Polarizability: 33.46104 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.52
• LOG S: -2.29
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3