N-[(2S,4R,6S)-2-ethyl-6-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]oxan-4-yl]benzamide

• ChemBase ID: 315064
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(ncc([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)CC)cn1)N1CCCC1
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1cnc(nc1)N1CCCC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-19-12-18(25-21(27)16-8-4-3-5-9-16)13-20(28-19)17-14-23-22(24-15-17)26-10-6-7-11-26/h3-5,8-9,14-15,18-20H,2,6-7,10-13H2,1H3,(H,25,27)/t18-,19+,20+/m1/s1
• InChIKey: WBAAIMAHFJIVPU-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-ethyl-6-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-ethyl-6-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]oxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6S*)-2-ethyl-6-(2-pyrrolidin-1-ylpyrimidin-5-yl)tetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0005038
• LogD (pH = 7.4): 3.001194
• Log P: 3.0012028
• Molar Refractivity: 110.3141 cm^3
• Polarizability: 41.591858 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.84
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5