4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase ID: 383580
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(C(=O)CC(C1)CNc1nc(nc(c1)CCN)C)C1CCCC1
• Canonical SMILES: NCCc1cc(NCC2CC(=O)N(C2)C2CCCC2)nc(n1)C
• InChI: InChI=1S/C17H27N5O/c1-12-20-14(6-7-18)9-16(21-12)19-10-13-8-17(23)22(11-13)15-4-2-3-5-15/h9,13,15H,2-8,10-11,18H2,1H3,(H,19,20,21)
• InChIKey: OUNDQTXFJJNGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1-cyclopentylpyrrolidin-2-one
• Synonyms: 4-({[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}methyl)-1-cyclopentylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.697181
• LogD (pH = 7.4): -1.4393257
• Log P: 0.70256764
• Molar Refractivity: 92.1126 cm^3
• Polarizability: 34.74032 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.15
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6