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

• ChemBase ID: 329820
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c1(nc(sc1)NC)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18N6OS/c1-15-14-19-11(9-22-14)12(21)18-10-4-2-7-20(8-10)13-16-5-3-6-17-13/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,15,19)(H,18,21)
• InChIKey: IUUFYSJGYQGGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787257
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3776592
• LogD (pH = 7.4): 1.3798108
• Log P: 1.3798383
• Molar Refractivity: 86.8757 cm^3
• Polarizability: 31.425848 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.04
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4