(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 350399
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: N1([C@H]2[C@H](CN(c3nc(ncc3)N)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ccnc(n1)N
• InChI: InChI=1S/C18H23N5OS/c19-18-20-8-5-16(21-18)22-9-7-15-13(12-22)3-4-17(24)23(15)10-6-14-2-1-11-25-14/h1-2,5,8,11,13,15H,3-4,6-7,9-10,12H2,(H2,19,20,21)/t13-,15+/m0/s1
• InChIKey: UVRJFPXMNQAOCX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7373789
• LogD (pH = 7.4): 1.8058337
• Log P: 2.0533779
• Molar Refractivity: 100.8411 cm^3
• Polarizability: 37.249416 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.54
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4