2-(4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 832128
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: c1(nnn(c1)CC1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C(N)(C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C19H27N7/c1-13-9-14(2)22-18(16(13)10-20)25-7-5-15(6-8-25)11-26-12-17(23-24-26)19(3,4)21/h9,12,15H,5-8,11,21H2,1-4H3
• InChIKey: GESQLLLYMADNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-(4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3806346
• LogD (pH = 7.4): 1.1432704
• Log P: 2.4852004
• Molar Refractivity: 114.7553 cm^3
• Polarizability: 38.745792 Å^3
• Polar Surface Area: 96.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.52
• Polar Surface Area: 96.65 Å^2
• Rotatable Bonds: 4