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

• ChemBase ID: 742409
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: s1c(NC(=O)N2CCN(c3ncccn3)CCC2)nnc1C1CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C16H21N7OS/c24-16(19-15-21-20-13(25-15)12-4-1-5-12)23-9-3-8-22(10-11-23)14-17-6-2-7-18-14/h2,6-7,12H,1,3-5,8-11H2,(H,19,21,24)
• InChIKey: XMGYZMKAPPQFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6827732
• LogD (pH = 7.4): 1.684407
• Log P: 1.6849637
• Molar Refractivity: 98.6608 cm^3
• Polarizability: 35.500584 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: 0.93
• LOG S: -2.62
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3