N,8-dimethyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 218080
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: c12[nH]c3c(c1ncnc2NC)cc(cc3)C
• Canonical SMILES: CNc1ncnc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C12H12N4/c1-7-3-4-9-8(5-7)10-11(16-9)12(13-2)15-6-14-10/h3-6,16H,1-2H3,(H,13,14,15)
• InChIKey: YMBHOUXUIACOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,8-dimethyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC Traditional name: N,8-dimethyl-5H-pyrimido[5,4-b]indol-4-amine

Database IDs

• PubChem SID: 164273990
• PubChem CID: 915055

CALCULATED PROPERTIES

• Acid pKa: 12.558254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.13099
• LogD (pH = 7.4): 2.1338434
• Log P: 2.1338828
• Molar Refractivity: 65.313 cm^3
• Polarizability: 26.085112 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds