(4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 863491
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H29N5O2S/c1-4-19-18-20-9-15(10-21-18)11-23-8-7-22(6-5-14(2)3)16-12-26(24,25)13-17(16)23/h5,9-10,16-17H,4,6-8,11-13H2,1-3H3,(H,19,20,21)/t16-,17+/m1/s1
• InChIKey: NQJITHOYNBGKFI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: N-ethyl-5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00699
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.084065646
• LogD (pH = 7.4): 0.47307068
• Log P: 0.48776093
• Molar Refractivity: 106.2639 cm^3
• Polarizability: 40.991867 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -1.63
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6