5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-tert-butylpyrimidin-4-ol

• ChemBase ID: 859265
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2c(nc(nc2)C(C)(C)C)O)CCC1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC1c1nc2c(s1)cccc2)C(C)(C)C
• InChI: InChI=1S/C20H22N4O2S/c1-20(2,3)19-21-11-12(16(25)23-19)18(26)24-10-6-8-14(24)17-22-13-7-4-5-9-15(13)27-17/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,23,25)
• InChIKey: IOVZMQJZSGCKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-tert-butylpyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-tert-butylpyrimidin-4-ol
• Synonyms: 5-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-2-tert-butylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.872835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.111093
• LogD (pH = 7.4): 5.110997
• Log P: 5.11114
• Molar Refractivity: 104.5119 cm^3
• Polarizability: 40.801563 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.77
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3