4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 609944
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)C1CCCCC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-20-7-8-21(12-15(20)17(22)23)11-13-9-18-16(19-10-13)14-5-3-2-4-6-14/h9-10,14-15H,2-8,11-12H2,1H3,(H,22,23)
• InChIKey: UFCXHRRWBXTLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.47607148
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.93727493
• LogD (pH = 7.4): -0.9633893
• Log P: -0.9378164
• Molar Refractivity: 88.9716 cm^3
• Polarizability: 34.510822 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.48
• LOG S: -4.0
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4