N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 188887
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12[nH]c3c(c2ncnc1N(CC1OCCO1)C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N(CC1OCCO1)C
• InChI: InChI=1S/C16H18N4O3/c1-20(8-13-22-5-6-23-13)16-15-14(17-9-18-16)11-7-10(21-2)3-4-12(11)19-15/h3-4,7,9,13,19H,5-6,8H2,1-2H3
• InChIKey: SALXCISTGXZPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC Traditional name: N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

Database IDs

• PubChem SID: 164244797
• PubChem CID: 904676

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.155886
• LogD (pH = 7.4): 2.158422
• Log P: 2.158458
• Molar Refractivity: 85.8254 cm^3
• Polarizability: 34.775158 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.456366
• H Acceptors: 6
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds