1-cyclopropyl-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: 212189
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2[nH]c3c(c2CCN1)cc(cc3)OC)O)C1CC1
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(=O)[nH]c(=S)n(c1O)C1CC1
• InChI: InChI=1S/C19H20N4O3S/c1-26-10-4-5-13-12(8-10)11-6-7-20-16(15(11)21-13)14-17(24)22-19(27)23(18(14)25)9-2-3-9/h4-5,8-9,16,20-21,25H,2-3,6-7H2,1H3,(H,22,24,27)
• InChIKey: ORPMCKAUIJLIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-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-cyclopropyl-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: 164268099
• PubChem CID: 4964350

CALCULATED PROPERTIES

• Acid pKa: 6.369718
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.2595926
• LogD (pH = 7.4): 1.0110009
• Log P: 1.034221
• Molar Refractivity: 114.9301 cm^3
• Polarizability: 41.882786 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds