(4S,6R)-N-(4-butanamido-3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase ID: 550399
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: C1(=S)N[C@H](C(=O)Nc2cc(c(NC(=O)CCC)cc2)OC)C[C@H](N1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C17H24N4O3S/c1-4-5-15(22)20-12-7-6-11(9-14(12)24-3)19-16(23)13-8-10(2)18-17(25)21-13/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,19,23)(H,20,22)(H2,18,21,25)/t10-,13+/m1/s1
• InChIKey: MRXSIJOBULEGJZ-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44777
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.6277827
• LogD (pH = 7.4): 1.6277791
• Log P: 1.6277828
• Molar Refractivity: 102.9034 cm^3
• Polarizability: 38.64661 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.89
• LOG S: -2.62
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6