2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase ID: 687092
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@H](C1CCCCC1)C)N1CCOCC1
• Canonical SMILES: C[C@@H](C1CCCCC1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-14(15-7-5-4-6-8-15)22-19-21-13-16(20(2,3)18(25)26)17(23-19)24-9-11-27-12-10-24/h13-15H,4-12H2,1-3H3,(H,25,26)(H,21,22,23)/t14-/m0/s1
• InChIKey: IXXZFFAVDVLZTH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• Synonyms: 2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7409375
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2569242
• LogD (pH = 7.4): 1.6151547
• Log P: 2.2795877
• Molar Refractivity: 107.2256 cm^3
• Polarizability: 40.04561 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.5
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6