1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 410871
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)(O)Cn1cncc1)N
• InChI: InChI=1S/C18H28N6O/c1-3-4-5-15-14(2)21-17(19)22-16(15)24-9-6-18(25,7-10-24)12-23-11-8-20-13-23/h8,11,13,25H,3-7,9-10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: PHCPKXSUTFWTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251591
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56680566
• LogD (pH = 7.4): 1.1691622
• Log P: 1.7293497
• Molar Refractivity: 101.1009 cm^3
• Polarizability: 37.143875 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -4.0
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6