(2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 196658
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccncc1)C
• Canonical SMILES: O=C1CN(/N=C/c2ccncc2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H19N5O2/c1-21-19-16(15-4-2-3-5-17(15)24-19)8-11-25(21)18(27)13-26(20(21)28)23-12-14-6-9-22-10-7-14/h2-7,9-10,12,24H,8,11,13H2,1H3/b23-12+/t21-/m1/s1
• InChIKey: CMPWCCUOARNOJZ-OVRHDEQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2R)-2-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164252568
• PubChem CID: 9692050

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3411995
• LogD (pH = 7.4): 1.3622559
• Log P: 1.3625327
• Molar Refractivity: 104.7907 cm^3
• Polarizability: 40.625267 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds