N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 319285
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc2c(c1)CCC2)OC)c1ccccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-26-17-13(10-12-8-5-9-14(12)21-17)16(25)22-15(11-6-3-2-4-7-11)18-23-24-19(20)27-18/h2-4,6-7,10,15H,5,8-9H2,1H3,(H2,20,24)(H,22,25)
• InChIKey: ZKVZOHAMMVBKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.15867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5121748
• LogD (pH = 7.4): 2.5127091
• Log P: 2.5127165
• Molar Refractivity: 104.9127 cm^3
• Polarizability: 38.54596 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.67
• LOG S: -5.11
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 5