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

• ChemBase ID: 470954
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1cc(ccc1)C
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)C)C
• InChI: InChI=1S/C22H28N4OS/c1-15-5-4-6-16(11-15)13-23-17-7-8-18-19(12-17)28-21-20(18)22(27)26(14-24-21)10-9-25(2)3/h4-6,11,14,17,23H,7-10,12-13H2,1-3H3
• InChIKey: KHRVTKFUHFOXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]-11-{[(3-methylphenyl)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-(dimethylamino)ethyl]-11-{[(3-methylphenyl)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-(dimethylamino)ethyl]-7-[(3-methylbenzyl)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): -2.2595768
• LogD (pH = 7.4): 0.45791462
• Log P: 3.6750686
• Molar Refractivity: 117.213 cm^3
• Polarizability: 43.746994 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5