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

• ChemBase ID: 587067
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c12c(ncn(c1=O)CCc1n[nH]c3c1CCCC3)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2n[nH]c3c2CCCC3)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H21N5OS/c24-18-16-12-5-7-19-9-15(12)25-17(16)20-10-23(18)8-6-14-11-3-1-2-4-13(11)21-22-14/h10,19H,1-9H2,(H,21,22)
• InChIKey: BDOSDFWCTWSKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42388588
• LogD (pH = 7.4): 1.302765
• Log P: 2.189022
• Molar Refractivity: 100.3944 cm^3
• Polarizability: 36.494926 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.1
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3