N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 616222
• Molecular Formular: C14H19N7O2S
• Molecular Mass: 349.41136
• Monoisotopic Mass: 349.13209388
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cnc(nc1)N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C14H19N7O2S/c1-14(2,11-19-20-12(15)24-11)18-10(22)9-7-16-13(17-8-9)21-3-5-23-6-4-21/h7-8H,3-6H2,1-2H3,(H2,15,20)(H,18,22)
• InChIKey: WVAWFUJMDDMOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501678
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.12186826
• LogD (pH = 7.4): 0.1219201
• Log P: 0.12192108
• Molar Refractivity: 92.7982 cm^3
• Polarizability: 33.17136 Å^3
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -3.2
• Polar Surface Area: 119.15 Å^2
• Rotatable Bonds: 4