3-(butan-2-yl)-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: 200311
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C(CC)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCC(n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-10(2)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/h4-7,10,16,20-21,24H,3,8-9H2,1-2H3,(H,22,26)
• InChIKey: GWYFWTXDOYLZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256221
• PubChem CID: 3405878

CALCULATED PROPERTIES

• Acid pKa: 6.687636
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.2895877
• LogD (pH = 7.4): 2.3194923
• Log P: 2.2884107
• Molar Refractivity: 114.9471 cm^3
• Polarizability: 41.9487 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds