1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane

• ChemBase ID: 739972
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H21N3OS/c1-13-5-11-22-16(13)17(21)20-8-3-7-19(9-10-20)15-4-6-18-14(2)12-15/h4-6,11-12H,3,7-10H2,1-2H3
• InChIKey: AHGOSNZONLFGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-[(3-methyl-2-thienyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9615017
• LogD (pH = 7.4): 1.1564493
• Log P: 2.4094384
• Molar Refractivity: 90.7095 cm^3
• Polarizability: 33.666496 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.34
• LOG S: -3.5
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2