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

• ChemBase ID: 851612
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H30N4O2S/c1-17-5-7-18(8-6-17)15-29-16-27-24-23(25(29)31)20-10-9-19(14-21(20)32-24)26-11-3-13-28-12-2-4-22(28)30/h5-8,16,19,26H,2-4,9-15H2,1H3
• InChIKey: KFNPNTGVKYPYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]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-[(4-methylphenyl)methyl]-11-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(4-methylbenzyl)-7-{[3-(2-oxo-1-pyrrolidinyl)propyl]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): -0.020772088
• LogD (pH = 7.4): 0.8009137
• Log P: 3.1889255
• Molar Refractivity: 129.2449 cm^3
• Polarizability: 48.23465 Å^3
• Polar Surface Area: 65.01 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: 2.44
• LOG S: -4.41
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7