[4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 542065
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C16H25N7O/c1-11-8-13(17-2)19-16(18-11)23-6-4-12(5-7-23)9-14-20-21-15(10-24)22(14)3/h8,12,24H,4-7,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: ZXIXESNPZVNYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-1,2,4-triazol-3-yl]methanol
• Synonyms: [4-methyl-5-({1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839787
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.715765
• LogD (pH = 7.4): -0.4631935
• Log P: 0.06711062
• Molar Refractivity: 97.2183 cm^3
• Polarizability: 34.446983 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.95
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5