1-{2-[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 354477
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(N2CC(O)CCC2)ccn1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H21N7OS/c1-11-21-23-9-12(19-16(23)25-11)4-6-17-15-18-7-5-14(20-15)22-8-2-3-13(24)10-22/h5,7,9,13,24H,2-4,6,8,10H2,1H3,(H,17,18,20)
• InChIKey: SSTHJZGFVIDZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-(2-{[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821467
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.41073853
• LogD (pH = 7.4): 1.4874737
• Log P: 1.6547374
• Molar Refractivity: 119.8893 cm^3
• Polarizability: 35.719692 Å^3
• Polar Surface Area: 91.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.81
• Polar Surface Area: 91.47 Å^2
• Rotatable Bonds: 5