8-methyl-3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187451
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(ncn(c1=O)CC1OCCC1)c1c([nH]2)ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CC1CCCO1
• InChI: InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3
• InChIKey: ZQJANKSICBIDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methyl-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164243361
• PubChem CID: 4617410

CALCULATED PROPERTIES

• Acid pKa: 11.282433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8985803
• LogD (pH = 7.4): 1.8991338
• Log P: 1.8991914
• Molar Refractivity: 82.056 cm^3
• Polarizability: 31.128113 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds