1-[4-(6-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 845337
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H22N4O2/c1-21-10-15(20)19-6-2-5-18(7-8-19)14-9-13(12-3-4-12)16-11-17-14/h9,11-12H,2-8,10H2,1H3
• InChIKey: LNEFITZZRPQWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[4-(6-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
• Synonyms: 1-(6-cyclopropylpyrimidin-4-yl)-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824701
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3081807
• LogD (pH = 7.4): 0.6173968
• Log P: 0.6232554
• Molar Refractivity: 81.0952 cm^3
• Polarizability: 30.322968 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -1.95
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4