3-methyl-N-{2-[2-(pyridin-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

• ChemBase ID: 323397
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c1(n(ccn1)CCNc1c(cncc1)C)c1ncccc1
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1ccccn1
• InChI: InChI=1S/C16H17N5/c1-13-12-17-7-5-14(13)19-8-10-21-11-9-20-16(21)15-4-2-3-6-18-15/h2-7,9,11-12H,8,10H2,1H3,(H,17,19)
• InChIKey: ZRZXKYUEOGVSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[2-(pyridin-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC Traditional name: 3-methyl-N-{2-[2-(pyridin-2-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• Synonyms: 3-methyl-N-[2-(2-pyridin-2-yl-1H-imidazol-1-yl)ethyl]pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8550649
• LogD (pH = 7.4): 0.9095751
• Log P: 1.841648
• Molar Refractivity: 93.6493 cm^3
• Polarizability: 31.72635 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.73
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5