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

• ChemBase ID: 589580
• Molecular Formular: C28H29N3O2S
• Molecular Mass: 471.61376
• Monoisotopic Mass: 471.19804818
• SMILES: c12c(ncn(c1=O)CCc1ccc(cc1)OC)sc1c2CCC(C1)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H29N3O2S/c1-33-23-9-6-18(7-10-23)12-13-31-17-29-27-26(28(31)32)24-11-8-21(16-25(24)34-27)30-22-14-19-4-2-3-5-20(19)15-22/h2-7,9-10,17,21-22,30H,8,11-16H2,1H3
• InChIKey: IHPPUVCDDLZYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[2-(4-methoxyphenyl)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-(2,3-dihydro-1H-inden-2-ylamino)-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(2,3-dihydro-1H-inden-2-ylamino)-3-[2-(4-methoxyphenyl)ethyl]-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): 2.165815
• LogD (pH = 7.4): 2.8410633
• Log P: 5.3867826
• Molar Refractivity: 137.7183 cm^3
• Polarizability: 51.684624 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -6.46
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5