1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine-4-carboxamide

• ChemBase ID: 186743
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12[nH]c3c(c2ncnc1N1CCC(C(=O)N)CC1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H19N5O2/c1-24-11-2-3-13-12(8-11)14-15(21-13)17(20-9-19-14)22-6-4-10(5-7-22)16(18)23/h2-3,8-10,21H,4-7H2,1H3,(H2,18,23)
• InChIKey: WDHIJGNLXACFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164242653
• PubChem CID: 933139

CALCULATED PROPERTIES

• Acid pKa: 12.462279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3615533
• LogD (pH = 7.4): 1.3641868
• Log P: 1.3642238
• Molar Refractivity: 91.1739 cm^3
• Polarizability: 36.445023 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds