N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 187377
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c12[nH]c3c(c2ncnc1N(CC(OC)OC)C)cc(cc3)OC
• Canonical SMILES: COC(CN(c1ncnc2c1[nH]c1c2cc(cc1)OC)C)OC
• InChI: InChI=1S/C16H20N4O3/c1-20(8-13(22-3)23-4)16-15-14(17-9-18-16)11-7-10(21-2)5-6-12(11)19-15/h5-7,9,13,19H,8H2,1-4H3
• InChIKey: OXPHALQCMHFDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC Traditional name: N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

Database IDs

• PubChem SID: 164243287
• PubChem CID: 933380

CALCULATED PROPERTIES

• Acid pKa: 12.4563675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3274107
• LogD (pH = 7.4): 2.329947
• Log P: 2.3299828
• Molar Refractivity: 87.7944 cm^3
• Polarizability: 35.50661 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds