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

• ChemBase ID: 546204
• Molecular Formular: C17H19N5OS2
• Molecular Mass: 373.49566
• Monoisotopic Mass: 373.10310225
• SMILES: n1c(N(Cc2nc(sc2)c2sccc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C17H19N5OS2/c1-21(9-12-11-25-16(19-12)14-3-2-8-24-14)17-18-6-4-15(20-17)22-7-5-13(23)10-22/h2-4,6,8,11,13,23H,5,7,9-10H2,1H3
• InChIKey: VSMRAEABRVRQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9273425
• LogD (pH = 7.4): 2.9554543
• Log P: 3.0638227
• Molar Refractivity: 111.9882 cm^3
• Polarizability: 38.10447 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.25
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5