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

• ChemBase ID: 785062
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCNC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H25N5OS/c1-12-9-14-17(20-11-21-18(14)25-12)22-7-5-15-13(10-22)3-4-16(24)23(15)8-6-19-2/h9,11,13,15,19H,3-8,10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ICLCNXLGTRUJBR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3887353
• LogD (pH = 7.4): -0.3270661
• Log P: 1.8024464
• Molar Refractivity: 100.9002 cm^3
• Polarizability: 38.493305 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: 1.41
• LOG S: -3.02
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4