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

• ChemBase ID: 783233
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)NCc3oc4c(c3)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)NCCN2c1ccnc(n1)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c25-28(26)11-15-16(12-28)24(8-7-20-15)18-5-6-21-19(23-18)22-10-14-9-13-3-1-2-4-17(13)27-14/h1-6,9,15-16,20H,7-8,10-12H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: HJDIYABVTMPNKJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -1.4
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.4821746
• LogD (pH = 7.4): 0.67673403
• Log P: 0.95136124
• Molar Refractivity: 106.633 cm^3
• Polarizability: 41.924343 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.898837
• H Acceptors: 7