(1S,9S)-11-[4-(pyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 545994
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n12c([C@@H]3CN(c4nc(c5cnccc5)ccn4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O/c26-19-5-1-4-18-16-9-14(12-25(18)19)11-24(13-16)20-22-8-6-17(23-20)15-3-2-7-21-10-15/h1-8,10,14,16H,9,11-13H2
• InChIKey: IOROJFLNTIMYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[4-(pyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[4-(pyridin-3-yl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9R)-11-[4-(3-pyridinyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5400017
• LogD (pH = 7.4): 1.5646697
• Log P: 1.5649935
• Molar Refractivity: 101.9391 cm^3
• Polarizability: 38.53297 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.7
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2