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

• ChemBase ID: 666985
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1c(N2CCC(N3CCN(C(=O)COC)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H30N6O2/c1-14-12-16(21-18(19)20-14)23-8-4-15(5-9-23)22-6-3-7-24(11-10-22)17(25)13-26-2/h12,15H,3-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: OZMVTMNOIMTFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021948
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.8219905
• LogD (pH = 7.4): -1.9331176
• Log P: -0.27987468
• Molar Refractivity: 103.7935 cm^3
• Polarizability: 38.51212 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.45
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4