2-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 447697
• Molecular Formular: C18H18N6O4
• Molecular Mass: 382.37332
• Monoisotopic Mass: 382.13895309
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1nc(c3cc(C(=O)O)ccn3)ccn1)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N6O4/c1-22-10-15(25)24-7-6-23(9-14(24)16(22)26)18-20-5-3-12(21-18)13-8-11(17(27)28)2-4-19-13/h2-5,8,14H,6-7,9-10H2,1H3,(H,27,28)
• InChIKey: HSKIRTOTFOPPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-[2-(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6433163
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.1066632
• LogD (pH = 7.4): -3.5461493
• Log P: -0.47515538
• Molar Refractivity: 97.7961 cm^3
• Polarizability: 37.83329 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.29
• LOG S: -3.05
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3