5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase ID: 583732
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-17-10-19(23-15(3)22-17)25-8-6-24(7-9-25)12-18-16(13-26)11-21-14(2)20(18)27/h10-11,26-27H,4-9,12-13H2,1-3H3
• InChIKey: DYFICHZHQSMHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-{[4-(2-methyl-6-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.278331
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.062668
• LogD (pH = 7.4): 1.6530933
• Log P: 1.806978
• Molar Refractivity: 107.8023 cm^3
• Polarizability: 40.413403 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -2.4
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6