(4aR,7aS)-1-{2-[methyl(1H-pyrazol-3-ylmethyl)amino]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 481668
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4n[nH]cc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]cc1
• InChI: InChI=1S/C15H21N7O2S/c1-21(8-11-2-5-18-20-11)15-17-4-3-14(19-15)22-7-6-16-12-9-25(23,24)10-13(12)22/h2-5,12-13,16H,6-10H2,1H3,(H,18,20)/t12-,13+/m0/s1
• InChIKey: RFAZQCPIEBXOMO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[methyl(1H-pyrazol-3-ylmethyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{2-[methyl(1H-pyrazol-3-ylmethyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185435
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4795907
• LogD (pH = 7.4): -0.33057076
• Log P: -0.10684169
• Molar Refractivity: 95.3144 cm^3
• Polarizability: 36.26275 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -1.84
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4