11-[(9H-fluoren-9-yl)amino]-4-[2-(pyridin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 341636
• Molecular Formular: C30H26N4OS
• Molecular Mass: 490.61864
• Monoisotopic Mass: 490.18273247
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)sc1c2CCC(NC2c3c(c4c2cccc4)cccc3)C1
• Canonical SMILES: O=c1n(CCc2ccccn2)cnc2c1c1CCC(Cc1s2)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H26N4OS/c35-30-27-25-13-12-20(33-28-23-10-3-1-8-21(23)22-9-2-4-11-24(22)28)17-26(25)36-29(27)32-18-34(30)16-14-19-7-5-6-15-31-19/h1-11,15,18,20,28,33H,12-14,16-17H2
• InChIKey: USZPZDAYYOULIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(9H-fluoren-9-yl)amino]-4-[2-(pyridin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-(9H-fluoren-9-ylamino)-4-[2-(pyridin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(9H-fluoren-9-ylamino)-3-[2-(2-pyridinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.73488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2701058
• LogD (pH = 7.4): 3.634469
• Log P: 5.4265075
• Molar Refractivity: 144.1466 cm^3
• Polarizability: 55.700867 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -6.89
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5