N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 360648
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1cc2nc(n(c2cc1)C)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-7-16(24)22-18(20-10)26-11(2)17(25)19-9-13-5-6-15-14(8-13)21-12(3)23(15)4/h5-8,11H,9H2,1-4H3,(H,19,25)(H,20,22,24)
• InChIKey: KOVWSWXRZVMHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91726047
• LogD (pH = 7.4): 1.5356281
• Log P: 1.5765285
• Molar Refractivity: 103.3936 cm^3
• Polarizability: 40.00245 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.39
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5