N,N-dimethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 377042
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H25N5/c1-23(2)19-11-10-15(13-21-19)14-25-12-6-9-18(25)20-22-16-7-4-5-8-17(16)24(20)3/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3
• InChIKey: LALFCZFGZRVVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• Synonyms: N,N-dimethyl-5-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4804107
• LogD (pH = 7.4): 3.0568197
• Log P: 3.324799
• Molar Refractivity: 102.219 cm^3
• Polarizability: 39.97048 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -3.05
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4