N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 511180
• Molecular Formular: C18H26N4O2S2
• Molecular Mass: 394.55464
• Monoisotopic Mass: 394.14971809
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1sc(cc1)C)CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H26N4O2S2/c1-12-10-16(23)20-18(19-12)26-14(3)17(24)22(9-8-21(4)5)11-15-7-6-13(2)25-15/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20,23)
• InChIKey: XOXJZLHOVVAWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(5-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8962965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10102669
• LogD (pH = 7.4): 1.6381016
• Log P: 2.2533445
• Molar Refractivity: 110.0077 cm^3
• Polarizability: 41.491997 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.99
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 8