5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,4-dimethylpyrimidine

• ChemBase ID: 633719
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C14H20N4O/c1-9-12(6-16-10(2)17-9)14(19)18-7-11-4-3-5-15-13(11)8-18/h6,11,13,15H,3-5,7-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: KXHOPJZXNWAFJS-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-2,4-dimethylpyrimidine
• Synonyms: (4aS*,7aS*)-6-[(2,4-dimethylpyrimidin-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3034225
• LogD (pH = 7.4): -2.1791122
• Log P: -0.00870887
• Molar Refractivity: 73.3868 cm^3
• Polarizability: 27.872192 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -1.92
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1