(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{thieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 365637
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c2c(ncn1)scc2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H23N5OS/c1-18-6-8-22-14-4-7-21(10-12(14)2-3-15(22)23)16-13-5-9-24-17(13)20-11-19-16/h5,9,11-12,14,18H,2-4,6-8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: ATDOECFIVRPGKX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{thieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{thieno[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-thieno[2,3-d]pyrimidin-4-yloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0357003
• LogD (pH = 7.4): -0.97294116
• Log P: 1.1565856
• Molar Refractivity: 95.8439 cm^3
• Polarizability: 36.736267 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.53
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4