[3-({8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}amino)propyl]dimethylamine

• ChemBase ID: 194060
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12[nH]c3c(c1ncnc2NCCCN(C)C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)NCCCN(C)C
• InChI: InChI=1S/C16H21N5O/c1-21(2)8-4-7-17-16-15-14(18-10-19-16)12-9-11(22-3)5-6-13(12)20-15/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)
• InChIKey: LTNSLRIMMBKKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}amino)propyl]dimethylamine
• IUPAC Traditional name: [3-({8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}amino)propyl]dimethylamine

Database IDs

• PubChem SID: 164249970
• PubChem CID: 3799067

CALCULATED PROPERTIES

• Acid pKa: 12.528293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8172703
• LogD (pH = 7.4): -0.44749588
• Log P: 1.5413944
• Molar Refractivity: 89.6195 cm^3
• Polarizability: 35.69491 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds