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

• ChemBase ID: 753035
• Molecular Formular: C12H15N7OS
• Molecular Mass: 305.3588
• Monoisotopic Mass: 305.10587914
• SMILES: C(=O)(Nc1scnn1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1nncs1
• InChI: InChI=1S/C12H15N7OS/c20-12(16-11-17-15-9-21-11)19-6-2-5-18(7-8-19)10-13-3-1-4-14-10/h1,3-4,9H,2,5-8H2,(H,16,17,20)
• InChIKey: XUWLUZROEBRHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33534274
• LogD (pH = 7.4): 0.3368608
• Log P: 0.33753407
• Molar Refractivity: 82.2199 cm^3
• Polarizability: 28.983883 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.25
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2