1-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 835373
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2nc(N3CC(CC3)O)ccn2)CC1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N6OS/c26-14-6-8-25(13-14)17-5-7-20-18(22-17)23-9-11-24(12-10-23)19-21-15-3-1-2-4-16(15)27-19/h1-5,7,14,26H,6,8-13H2
• InChIKey: BHIZVZGXTBITPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-4-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.221103
• LogD (pH = 7.4): 3.2507143
• Log P: 3.3598824
• Molar Refractivity: 107.7905 cm^3
• Polarizability: 40.72722 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.829905
• H Acceptors: 7
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.85
• LOG S: -3.57
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1