4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 461184
• Molecular Formular: C17H23N9
• Molecular Mass: 353.42482
• Monoisotopic Mass: 353.20764178
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(nc(c2)C)N)CCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H23N9/c1-12-8-14(21-17(18)20-12)26-6-3-4-13(9-26)16-23-22-15(24(16)2)10-25-7-5-19-11-25/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H2,18,20,21)
• InChIKey: UYSRJTLMXGEUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021748
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0377889
• LogD (pH = 7.4): -0.43444017
• Log P: 0.32974145
• Molar Refractivity: 102.644 cm^3
• Polarizability: 36.47416 Å^3
• Polar Surface Area: 103.57 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: 0.25
• LOG S: -3.3
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 4