2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-5-methylpyrimidin-4-amine

• ChemBase ID: 338339
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(N2CCC(n3nnc(c3)Cc3ccccc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H23N7/c1-14-12-21-19(22-18(14)20)25-9-7-17(8-10-25)26-13-16(23-24-26)11-15-5-3-2-4-6-15/h2-6,12-13,17H,7-11H2,1H3,(H2,20,21,22)
• InChIKey: WRVIPCJCDRMMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-5-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]-5-methylpyrimidin-4-amine
• Synonyms: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-5-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7679182
• LogD (pH = 7.4): 2.8142123
• Log P: 2.938095
• Molar Refractivity: 115.2468 cm^3
• Polarizability: 37.860977 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.63
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 4