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

• ChemBase ID: 637566
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C17H19N5O/c23-17(22-10-12-4-3-7-19-15(12)11-22)13-8-20-16(21-9-13)14-5-1-2-6-18-14/h1-2,5-6,8-9,12,15,19H,3-4,7,10-11H2/t12-,15+/m0/s1
• InChIKey: LMLXKBQHFDODQG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.50725
• LogD (pH = 7.4): -1.3831518
• Log P: 0.78724885
• Molar Refractivity: 97.0531 cm^3
• Polarizability: 33.72359 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.53
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2