(1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 426744
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)CC
• Canonical SMILES: CCc1cc(N2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H25N5O/c1-4-17-9-19(26-21(22-17)13(2)14(3)23-26)24-10-15-8-16(12-24)18-6-5-7-20(27)25(18)11-15/h5-7,9,15-16H,4,8,10-12H2,1-3H3
• InChIKey: RQVSQUAOFCPMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9R)-11-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2397144
• LogD (pH = 7.4): 2.240026
• Log P: 2.2400298
• Molar Refractivity: 118.5415 cm^3
• Polarizability: 39.44673 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.9
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 2