3-butyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 194875
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCCC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C19H22N4O2S/c1-2-3-10-23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,16,20-21,24H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: YJRQHQCVYIQOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-butyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164250785
• PubChem CID: 3723365

CALCULATED PROPERTIES

• Acid pKa: 6.6902614
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.3177075
• LogD (pH = 7.4): 2.3501415
• Log P: 2.318337
• Molar Refractivity: 115.1293 cm^3
• Polarizability: 41.948624 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds