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

• ChemBase ID: 767921
• Molecular Formular: C20H32N8
• Molecular Mass: 384.52168
• Monoisotopic Mass: 384.27499306
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H32N8/c1-15-13-17(23-20(21)22-15)28-11-7-16(8-12-28)19-25-24-18(26(19)2)14-27-9-5-3-4-6-10-27/h13,16H,3-12,14H2,1-2H3,(H2,21,22,23)
• InChIKey: QWLQDCOKKVXZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022736
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1861455
• LogD (pH = 7.4): 0.5560321
• Log P: 1.5804864
• Molar Refractivity: 115.6196 cm^3
• Polarizability: 41.96086 Å^3
• Polar Surface Area: 88.99 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: 2.31
• LOG S: -2.97
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4