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

• ChemBase ID: 436528
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCCc1ncccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccn1)C
• InChI: InChI=1S/C22H28N4OS/c1-15(2)9-12-26-14-25-21-20(22(26)27)18-7-6-17(13-19(18)28-21)24-11-8-16-5-3-4-10-23-16/h3-5,10,14-15,17,24H,6-9,11-13H2,1-2H3
• InChIKey: GFMIQXFACDIIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6385922
• LogD (pH = 7.4): 1.5301766
• Log P: 3.854733
• Molar Refractivity: 114.5952 cm^3
• Polarizability: 43.168446 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.99
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6