N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 773990
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NC[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H23N5S/c1-2-21-7-3-4-11(21)8-18-15-14-12-5-6-17-9-13(12)22-16(14)20-10-19-15/h10-11,17H,2-9H2,1H3,(H,18,19,20)/t11-/m1/s1
• InChIKey: XIEVNATWGMHRPQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.419855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3162537
• LogD (pH = 7.4): -1.2612381
• Log P: 1.9321517
• Molar Refractivity: 92.8429 cm^3
• Polarizability: 35.11705 Å^3
• Polar Surface Area: 53.08 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: 2.56
• LOG S: -2.69
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4