(4S,6R)-N-(2-methoxyethyl)-6-methyl-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1,3-diazinane-4-carboxamide

• ChemBase ID: 329201
• Molecular Formular: C14H21N3O2S2
• Molecular Mass: 327.46544
• Monoisotopic Mass: 327.10751893
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2sccc2)CCOC)C[C@H](N1)C
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1cccs1
• InChI: InChI=1S/C14H21N3O2S2/c1-10-8-12(16-14(20)15-10)13(18)17(5-6-19-2)9-11-4-3-7-21-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H2,15,16,20)/t10-,12+/m1/s1
• InChIKey: PFMNEJFKMOMKGA-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-(2-methoxyethyl)-6-methyl-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-(2-methoxyethyl)-6-methyl-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-(2-methoxyethyl)-6-methyl-N-(2-thienylmethyl)-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1991258
• LogD (pH = 7.4): 1.1991256
• Log P: 1.1991258
• Molar Refractivity: 88.2336 cm^3
• Polarizability: 34.29132 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.57
• LOG S: -2.93
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6