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

• ChemBase ID: 468565
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c12c(ncn(c1=O)C(CCc1occc1)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)CCc1ccco1
• InChI: InChI=1S/C17H19N3O2S/c1-11(4-5-12-3-2-8-22-12)20-10-19-16-15(17(20)21)13-6-7-18-9-14(13)23-16/h2-3,8,10-11,18H,4-7,9H2,1H3
• InChIKey: JCXDKAJTSIIANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20802908
• LogD (pH = 7.4): 1.518526
• Log P: 2.4041498
• Molar Refractivity: 91.3358 cm^3
• Polarizability: 33.751938 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.08
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4