N-cyclopropyl-4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}pyridine-2-carboxamide

• ChemBase ID: 711347
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n1nc(sc1CCNc1cc(C(=O)NC2CC2)ncc1)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C14H17N5OS/c1-9-18-19-13(21-9)5-7-15-11-4-6-16-12(8-11)14(20)17-10-2-3-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,15,16)(H,17,20)
• InChIKey: VFDJIOZQSUUBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0060392264
• LogD (pH = 7.4): 0.08571956
• Log P: 0.08684586
• Molar Refractivity: 83.3201 cm^3
• Polarizability: 30.133076 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.99
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6