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

• ChemBase ID: 719292
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C1CC1
• InChI: InChI=1S/C18H25N3O2S/c1-3-23-15-8-4-13(5-9-15)11-21(14-6-7-14)17(22)16-10-12(2)19-18(24)20-16/h4-5,8-9,12,14,16H,3,6-7,10-11H2,1-2H3,(H2,19,20,24)/t12-,16+/m1/s1
• InChIKey: FNZHVYJUEAZAQM-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,6R)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC Traditional name: (4S,6R)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• Synonyms: (4S*,6R*)-N-cyclopropyl-N-(4-ethoxybenzyl)-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9979211
• LogD (pH = 7.4): 1.997921
• Log P: 1.9979211
• Molar Refractivity: 98.7232 cm^3
• Polarizability: 38.557953 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: 2.36
• LOG S: -3.75
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6