1-[2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 330002
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1nc(sc1)c1ncccn1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H19N7OS/c25-13-3-1-8-24(10-13)14-4-7-20-17(23-14)21-9-12-11-26-16(22-12)15-18-5-2-6-19-15/h2,4-7,11,13,25H,1,3,8-10H2,(H,20,21,23)
• InChIKey: GJIVSPMSZDVWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-(2-{[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020514
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.87519836
• LogD (pH = 7.4): 1.8965292
• Log P: 2.04424
• Molar Refractivity: 122.4473 cm^3
• Polarizability: 37.021336 Å^3
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 5