N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 728553
• Molecular Formular: C18H19N7OS
• Molecular Mass: 381.45476
• Monoisotopic Mass: 381.13717926
• SMILES: s1c(NC(=O)N2CCN(c3ncccn3)CCC2)nnc1c1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C18H19N7OS/c26-18(21-17-23-22-15(27-17)14-6-2-1-3-7-14)25-11-5-10-24(12-13-25)16-19-8-4-9-20-16/h1-4,6-9H,5,10-13H2,(H,21,23,26)
• InChIKey: SZWBQMRBUIXEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.274686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.360114
• LogD (pH = 7.4): 2.3617265
• Log P: 2.3623042
• Molar Refractivity: 117.3215 cm^3
• Polarizability: 39.158604 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.29
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3