1-(2-methoxyphenyl)-4-[2-(methylamino)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase ID: 513461
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(C(=O)CN(C(=O)c2cnc(nc2)NC)CC1)c1c(OC)cccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C17H19N5O3/c1-18-17-19-9-12(10-20-17)16(24)21-7-8-22(15(23)11-21)13-5-3-4-6-14(13)25-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: DMWLLMUAVZPXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[2-(methylamino)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[2-(methylamino)pyrimidine-5-carbonyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.6
• LOG S: -2.49
• Polar Surface Area: 87.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.233676
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.05364601
• LogD (pH = 7.4): -0.05355414
• Log P: -0.053552903
• Molar Refractivity: 93.7059 cm^3
• Polarizability: 34.35762 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4