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

• ChemBase ID: 212462
• Molecular Formular: C23H22N4O3S
• Molecular Mass: 434.51078
• Monoisotopic Mass: 434.14126158
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)[nH]c(=S)n(c1O)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O3S/c1-30-14-7-8-17-16(11-14)15-9-10-24-20(19(15)25-17)18-21(28)26-23(31)27(22(18)29)12-13-5-3-2-4-6-13/h2-8,11,20,24-25,29H,9-10,12H2,1H3,(H,26,28,31)
• InChIKey: NHYCTEIMCVWUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268372
• PubChem CID: 4964988

CALCULATED PROPERTIES

• Acid pKa: 6.4177246
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5229864
• LogD (pH = 7.4): 2.3093388
• Log P: 2.329793
• Molar Refractivity: 132.3315 cm^3
• Polarizability: 48.530865 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds