3-cyclopropyl-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: 198816
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)C1CC1
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C1CC1
• InChI: InChI=1S/C18H18N4O2S/c23-16-13(17(24)22(9-5-6-9)18(25)21-16)15-14-11(7-8-19-15)10-3-1-2-4-12(10)20-14/h1-4,9,15,19-20,23H,5-8H2,(H,21,25)
• InChIKey: JIPSEVCVNOHSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-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-cyclopropyl-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: 164254726
• PubChem CID: 3696283

CALCULATED PROPERTIES

• Acid pKa: 6.6118803
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.45502958
• LogD (pH = 7.4): 1.4184846
• Log P: 1.4029696
• Molar Refractivity: 108.4669 cm^3
• Polarizability: 39.371357 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 100%DMSO
• Classification: Derivatives & analogs of Natural Compounds