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

• ChemBase ID: 778208
• Molecular Formular: C22H29N5OS
• Molecular Mass: 411.56356
• Monoisotopic Mass: 411.20928157
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NC1CCCCCC1
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NC1CCCCCC1
• InChI: InChI=1S/C22H29N5OS/c1-26-12-15(11-24-26)13-27-14-23-21-20(22(27)28)18-9-8-17(10-19(18)29-21)25-16-6-4-2-3-5-7-16/h11-12,14,16-17,25H,2-10,13H2,1H3
• InChIKey: SQHFVZGCYRWUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(cycloheptylamino)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-(cycloheptylamino)-4-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(cycloheptylamino)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.5819968
• LogD (pH = 7.4): 1.0122743
• Log P: 3.8147018
• Molar Refractivity: 128.6713 cm^3
• Polarizability: 43.835075 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -5.22
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4