4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 673864
• Molecular Formular: C20H22ClN3O2S
• Molecular Mass: 403.92558
• Monoisotopic Mass: 403.11212564
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N(CCO)C
• Canonical SMILES: OCCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN3O2S/c1-23(8-9-25)14-6-7-15-17(10-14)27-19-18(15)20(26)24(12-22-19)11-13-4-2-3-5-16(13)21/h2-5,12,14,25H,6-11H2,1H3
• InChIKey: FDXPZKPSNVNAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-11-[(2-hydroxyethyl)(methyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(2-chlorobenzyl)-7-[(2-hydroxyethyl)(methyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31045038
• LogD (pH = 7.4): 1.9602466
• Log P: 3.4399931
• Molar Refractivity: 110.5445 cm^3
• Polarizability: 41.140686 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.48
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5