N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide

• ChemBase ID: 434358
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2cc3c(nccc3)cc2)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H22N4OS/c1-12-8-15(21-18(24)20-12)10-17(23)22(2)11-13-5-6-16-14(9-13)4-3-7-19-16/h3-7,9,12,15H,8,10-11H2,1-2H3,(H2,20,21,24)/t12-,15+/m1/s1
• InChIKey: VQWBCCVUQTWLFX-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(quinolin-6-ylmethyl)acetamide
• Synonyms: N-methyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-(quinolin-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5393689
• LogD (pH = 7.4): 1.5752193
• Log P: 1.5756981
• Molar Refractivity: 98.8458 cm^3
• Polarizability: 39.726013 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.56
• LOG S: -2.17
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4