4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 838834
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H26N6O2/c1-3-6-20-17-21-11-15(12-22-17)13-23-8-4-18(5-9-23,16(25)26)24-10-7-19-14(24)2/h7,10-12H,3-6,8-9,13H2,1-2H3,(H,25,26)(H,20,21,22)
• InChIKey: OIIWPZZIOMVJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9269736
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5085847
• LogD (pH = 7.4): -1.4310611
• Log P: -1.5170535
• Molar Refractivity: 100.615 cm^3
• Polarizability: 37.597153 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -4.46
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7