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

• ChemBase ID: 792254
• Molecular Formular: C15H23N3OS2
• Molecular Mass: 325.49262
• Monoisotopic Mass: 325.12825437
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2cscc2)CC(C)C)C[C@H](N1)C
• Canonical SMILES: CC(CN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1cscc1)C
• InChI: InChI=1S/C15H23N3OS2/c1-10(2)7-18(8-12-4-5-21-9-12)14(19)13-6-11(3)16-15(20)17-13/h4-5,9-11,13H,6-8H2,1-3H3,(H2,16,17,20)/t11-,13+/m1/s1
• InChIKey: KYWKQYWHDNFTBV-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023093
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.357965
• LogD (pH = 7.4): 2.357965
• Log P: 2.357965
• Molar Refractivity: 91.1502 cm^3
• Polarizability: 35.420094 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 2.66
• LOG S: -3.85
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5