1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 859014
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(C(=O)COC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C20H33N5O2/c1-4-17-14-19(22-16(2)21-17)24-10-6-18(7-11-24)23-8-5-9-25(13-12-23)20(26)15-27-3/h14,18H,4-13,15H2,1-3H3
• InChIKey: VACAVXBCUBBKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7797923
• LogD (pH = 7.4): 0.17599234
• Log P: 1.2512673
• Molar Refractivity: 108.3984 cm^3
• Polarizability: 40.96181 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5