4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 555549
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c12c(ncn(c1=O)Cc1c(n(nc1)C)C)sc1c2CCNC1
• Canonical SMILES: Cn1ncc(c1C)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H17N5OS/c1-9-10(5-18-19(9)2)7-20-8-17-14-13(15(20)21)11-3-4-16-6-12(11)22-14/h5,8,16H,3-4,6-7H2,1-2H3
• InChIKey: WUBXOCBKOGXPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6346437
• LogD (pH = 7.4): 0.09212669
• Log P: 0.97742707
• Molar Refractivity: 99.0692 cm^3
• Polarizability: 31.70878 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.26
• LOG S: -2.59
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 2