3-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine

• ChemBase ID: 321013
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: n1c(c(cc(c2cc(C(N3CCCC3)C)ccc2)c1)C)N
• Canonical SMILES: CC(c1cccc(c1)c1cnc(c(c1)C)N)N1CCCC1
• InChI: InChI=1S/C18H23N3/c1-13-10-17(12-20-18(13)19)16-7-5-6-15(11-16)14(2)21-8-3-4-9-21/h5-7,10-12,14H,3-4,8-9H2,1-2H3,(H2,19,20)
• InChIKey: PALHLJGEEYXIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine
• IUPAC Traditional name: 3-methyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-2-amine
• Synonyms: 3-methyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94515115
• LogD (pH = 7.4): 1.044251
• Log P: 3.4455209
• Molar Refractivity: 89.5949 cm^3
• Polarizability: 35.22462 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: 3.43
• LOG S: -3.18
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3