1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 641835
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1c(nc(cc1N1CC(CN(C(=O)C)CC1)O)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-3-14-10-16(19-17(18-14)20-6-4-5-7-20)22-9-8-21(13(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
• InChIKey: VJUOKFVFXBXEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-acetyl-4-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42571828
• LogD (pH = 7.4): 0.901255
• Log P: 1.2204492
• Molar Refractivity: 94.8822 cm^3
• Polarizability: 35.075214 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.66
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3