(4aR,7aS)-1-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 827637
• Molecular Formular: C16H21N7O2S
• Molecular Mass: 375.44864
• Monoisotopic Mass: 375.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4Cc5c(n[nH]c5)CC4)ncc3)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2)c1ccnc(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H21N7O2S/c24-26(25)9-13-14(10-26)23(6-4-17-13)15-1-3-18-16(20-15)22-5-2-12-11(8-22)7-19-21-12/h1,3,7,13-14,17H,2,4-6,8-10H2,(H,19,21)/t13-,14+/m0/s1
• InChIKey: RJEZSZVNLFVEPQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-[2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776295
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4815845
• LogD (pH = 7.4): -0.33563536
• Log P: -0.11860165
• Molar Refractivity: 98.5684 cm^3
• Polarizability: 37.30073 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.25
• LOG S: -2.03
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 2