4-{[(2-amino-6-methoxypyrimidin-4-yl)amino]methyl}-1-cyclopropylpyrrolidin-2-one

• ChemBase ID: 767114
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: N1(C(=O)CC(C1)CNc1nc(nc(c1)OC)N)C1CC1
• Canonical SMILES: COc1cc(NCC2CC(=O)N(C2)C2CC2)nc(n1)N
• InChI: InChI=1S/C13H19N5O2/c1-20-11-5-10(16-13(14)17-11)15-6-8-4-12(19)18(7-8)9-2-3-9/h5,8-9H,2-4,6-7H2,1H3,(H3,14,15,16,17)
• InChIKey: AQXNYZYJYVEFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-amino-6-methoxypyrimidin-4-yl)amino]methyl}-1-cyclopropylpyrrolidin-2-one
• IUPAC Traditional name: 4-{[(2-amino-6-methoxypyrimidin-4-yl)amino]methyl}-1-cyclopropylpyrrolidin-2-one
• Synonyms: 4-{[(2-amino-6-methoxy-4-pyrimidinyl)amino]methyl}-1-cyclopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.379622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4225352
• LogD (pH = 7.4): -0.15666631
• Log P: 0.001676755
• Molar Refractivity: 77.0587 cm^3
• Polarizability: 27.879246 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -2.77
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5