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

• ChemBase ID: 471443
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c1(nc(sc1)NC)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C14H18N6OS/c1-15-14-19-11(9-22-14)13(21)18-10-3-2-6-20(8-10)12-7-16-4-5-17-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,19)(H,18,21)
• InChIKey: PACHOXNGJNCSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7835575
• LogD (pH = 7.4): 0.7836739
• Log P: 0.7836754
• Molar Refractivity: 86.2651 cm^3
• Polarizability: 31.422714 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: -0.21
• LOG S: -2.65
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 4