3-[3-(1H-imidazol-1-yl)propyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 194922
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCn1cncc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCCn1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11,21H,3,5-6H2,1-2H3
• InChIKey: QEYKTHZYLYGTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164250832
• PubChem CID: 4252942

CALCULATED PROPERTIES

• Acid pKa: 11.302536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.085437894
• LogD (pH = 7.4): 0.5500007
• Log P: 0.6187251
• Molar Refractivity: 98.4924 cm^3
• Polarizability: 37.17276 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds