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

• ChemBase ID: 839040
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H24N8/c1-14-12-20-7-4-16(14)21-8-10-25-11-9-22-18(25)17-13-26(24-23-17)15-2-5-19-6-3-15/h4,7,9,11-13,15,19H,2-3,5-6,8,10H2,1H3,(H,20,21)
• InChIKey: RTKNYZKLAYSZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5226965
• LogD (pH = 7.4): -2.79127
• Log P: 0.7500628
• Molar Refractivity: 123.223 cm^3
• Polarizability: 38.48187 Å^3
• Polar Surface Area: 85.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.12
• Polar Surface Area: 85.48 Å^2
• Rotatable Bonds: 6