5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

• ChemBase ID: 792912
• Molecular Formular: C16H14Cl2N4O2
• Molecular Mass: 365.21396
• Monoisotopic Mass: 364.04938107
• SMILES: N1(C(=O)c2c(nc(nc2)c2cc(cc(c2)Cl)Cl)O)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1ncc(c(n1)O)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H14Cl2N4O2/c17-9-1-8(2-10(18)3-9)14-20-6-13(15(23)21-14)16(24)22-7-11-4-12(22)5-19-11/h1-3,6,11-12,19H,4-5,7H2,(H,20,21,23)/t11-,12-/m0/s1
• InChIKey: BMWGKEUUQWLYCL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• Synonyms: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06470649
• LogD (pH = 7.4): 1.1315341
• Log P: 2.8235884
• Molar Refractivity: 101.9014 cm^3
• Polarizability: 35.35263 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.08
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2