N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 843452
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c12c(sc3c2CCNC3)ncnc1NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N6S/c1-3-11(12-5-7-20-22(12)2)21-15-14-10-4-6-17-8-13(10)23-16(14)19-9-18-15/h5,7,9,11,17H,3-4,6,8H2,1-2H3,(H,18,19,21)
• InChIKey: PBEBLQFORKWAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.12199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91170114
• LogD (pH = 7.4): 0.59441125
• Log P: 2.1025665
• Molar Refractivity: 105.2003 cm^3
• Polarizability: 35.118034 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -1.93
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4