4-(2-methylpyridin-4-yl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 631321
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: C(=O)(Nc1scnn1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccnc(c1)C)Nc1nncs1
• InChI: InChI=1S/C14H18N6OS/c1-11-9-12(3-4-15-11)19-5-2-6-20(8-7-19)14(21)17-13-18-16-10-22-13/h3-4,9-10H,2,5-8H2,1H3,(H,17,18,21)
• InChIKey: YXLZLYLVSNDDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyridin-4-yl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(2-methylpyridin-4-yl)-N-(1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-methylpyridin-4-yl)-N-1,3,4-thiadiazol-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95198876
• LogD (pH = 7.4): -0.75767744
• Log P: 0.25295535
• Molar Refractivity: 88.0442 cm^3
• Polarizability: 31.575645 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.12
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2