3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 429645
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)CCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C18H21N7OS/c19-12-14-2-1-6-20-16(14)25-10-8-24(9-11-25)7-5-15(26)21-18-23-22-17(27-18)13-3-4-13/h1-2,6,13H,3-5,7-11H2,(H,21,23,26)
• InChIKey: CLULDFZYUDXYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 3-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.429773
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.463417
• LogD (pH = 7.4): 1.5960237
• Log P: 1.6727456
• Molar Refractivity: 106.1206 cm^3
• Polarizability: 38.583294 Å^3
• Polar Surface Area: 98.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.98
• Polar Surface Area: 98.04 Å^2
• Rotatable Bonds: 6