4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 406991
• Molecular Formular: C19H16N4OS
• Molecular Mass: 348.42154
• Monoisotopic Mass: 348.10448215
• SMILES: c12c(ncn(c1=O)Cc1nc3c(cc1)cccc3)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H16N4OS/c24-19-17-14-7-8-20-9-16(14)25-18(17)21-11-23(19)10-13-6-5-12-3-1-2-4-15(12)22-13/h1-6,11,20H,7-10H2
• InChIKey: LNATXQWOFZYJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(quinolin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(quinolin-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.023222772
• LogD (pH = 7.4): 1.7041
• Log P: 2.5891323
• Molar Refractivity: 98.4152 cm^3
• Polarizability: 37.939476 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2