4-butyl-11-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 427125
• Molecular Formular: C25H29N5O2S
• Molecular Mass: 463.59506
• Monoisotopic Mass: 463.20419619
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C25H29N5O2S/c1-3-4-11-29-16-27-24-23(25(29)31)19-10-9-18(12-22(19)33-24)26-13-17-14-28-30(15-17)20-7-5-6-8-21(20)32-2/h5-8,14-16,18,26H,3-4,9-13H2,1-2H3
• InChIKey: QROWNEUQQRSFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3079951
• LogD (pH = 7.4): 2.6905036
• Log P: 4.3950486
• Molar Refractivity: 132.8512 cm^3
• Polarizability: 50.05716 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.09
• LOG S: -6.23
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5