(2S)-2-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}acetic acid

• ChemBase ID: 430168
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N(C(=O)c1cnc(nc1)NCC)[C@H](C(=O)O)C1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c1-2-16-15-17-8-11(9-18-15)13(20)19-12(14(21)22)10-6-4-3-5-7-10/h8-10,12H,2-7H2,1H3,(H,19,20)(H,21,22)(H,16,17,18)/t12-/m0/s1
• InChIKey: OCKNEKQKVOTWFD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexyl-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}acetic acid
• IUPAC Traditional name: (S)-cyclohexyl({[2-(ethylamino)pyrimidin-5-yl]formamido})acetic acid
• Synonyms: (2S)-cyclohexyl({[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2873023
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7888239
• LogD (pH = 7.4): -1.9985672
• Log P: 1.2074304
• Molar Refractivity: 83.1607 cm^3
• Polarizability: 30.784576 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.25
• LOG S: -2.5
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 6