N-[(3R,4R)-3-hydroxy-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 607511
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-9(2)14-19-20-15(24-14)21-6-3-10(12(22)8-21)18-13(23)11-7-16-4-5-17-11/h4-5,7,9-10,12,22H,3,6,8H2,1-2H3,(H,18,23)/t10-,12-/m1/s1
• InChIKey: SYATVLKVNHQPQN-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500568
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.051566835
• LogD (pH = 7.4): 0.05158174
• Log P: 0.051582247
• Molar Refractivity: 90.8406 cm^3
• Polarizability: 33.686295 Å^3
• Polar Surface Area: 104.13 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: -0.63
• LOG S: -2.51
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 4