4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 556365
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)NCc1ccccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-22-7-8-23(13-16(22)17(24)25)12-15-10-20-18(21-11-15)19-9-14-5-3-2-4-6-14/h2-6,10-11,16H,7-9,12-13H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: HOHHPRUWZBKQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.1952955
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3248491
• LogD (pH = 7.4): -1.3502045
• Log P: -1.3252064
• Molar Refractivity: 97.8974 cm^3
• Polarizability: 36.83723 Å^3
• Polar Surface Area: 81.59 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: 0.46
• LOG S: -4.15
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6