(4S,6R)-6-methyl-N-[3-(2-phenylacetamido)phenyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 757021
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C1(=S)N[C@H](C(=O)Nc2cc(NC(=O)Cc3ccccc3)ccc2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-13-10-17(24-20(27)21-13)19(26)23-16-9-5-8-15(12-16)22-18(25)11-14-6-3-2-4-7-14/h2-9,12-13,17H,10-11H2,1H3,(H,22,25)(H,23,26)(H2,21,24,27)/t13-,17+/m1/s1
• InChIKey: JBHBHWHKIKBZKP-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-6-methyl-N-[3-(2-phenylacetamido)phenyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-6-methyl-N-[3-(2-phenylacetamido)phenyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-6-methyl-N-{3-[(phenylacetyl)amino]phenyl}-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.958966
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.4746892
• LogD (pH = 7.4): 2.4746883
• Log P: 2.4746892
• Molar Refractivity: 111.9342 cm^3
• Polarizability: 42.025276 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 1.83
• LOG S: -3.56
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5