(4aS,8aR)-6-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 552316
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)cc(nc1N)NC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H26N6O/c1-3-7-22-12-6-8-21(10-11(12)4-5-15(22)23)14-9-13(18-2)19-16(17)20-14/h9,11-12H,3-8,10H2,1-2H3,(H3,17,18,19,20)/t11-,12+/m0/s1
• InChIKey: XEPFHTHGTPYQIO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.060701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34642503
• LogD (pH = 7.4): 0.9172503
• Log P: 1.0739282
• Molar Refractivity: 94.2531 cm^3
• Polarizability: 33.819077 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -3.84
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4