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

• ChemBase ID: 557330
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1([C@H]2[C@H](CN(c3nc(nc(c3)C)NC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: CNc1nc(cc(n1)C)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-16-14-20(25-22(23-2)24-16)26-12-11-19-18(15-26)8-9-21(28)27(19)13-10-17-6-4-3-5-7-17/h3-7,14,18-19H,8-13,15H2,1-2H3,(H,23,24,25)/t18-,19+/m0/s1
• InChIKey: ZOZYQFNIDNWFOB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.997227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76808405
• LogD (pH = 7.4): 1.9860188
• Log P: 2.5735707
• Molar Refractivity: 113.9257 cm^3
• Polarizability: 42.178303 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.06
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5