4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 336047
• Molecular Formular: C17H22ClN5O3
• Molecular Mass: 379.84128
• Monoisotopic Mass: 379.14111727
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22ClN5O3/c18-13-7-19-16-20-14(9-23(16)8-13)15(24)22-5-6-26-12-17(25,11-22)10-21-3-1-2-4-21/h7-9,25H,1-6,10-12H2
• InChIKey: MRHOWNAIZZTQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6057808
• LogD (pH = 7.4): -2.011832
• Log P: -0.40544236
• Molar Refractivity: 98.5809 cm^3
• Polarizability: 37.049408 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.15
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3