2-(propan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 353581
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(nc(sc1)C(C)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N5OS/c1-11(2)15-20-13(10-23-15)14(22)19-12-5-3-8-21(9-12)16-17-6-4-7-18-16/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,19,22)
• InChIKey: DGECYRXERIEFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-isopropyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.587224
• LogD (pH = 7.4): 2.5893695
• Log P: 2.589397
• Molar Refractivity: 90.8507 cm^3
• Polarizability: 33.858624 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -5.16
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3