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

• ChemBase ID: 707221
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C13H18N4O/c1-9-15-5-11(6-16-9)13(18)17-7-10-3-2-4-14-12(10)8-17/h5-6,10,12,14H,2-4,7-8H2,1H3/t10-,12+/m0/s1
• InChIKey: RCNLVFDBEXIBAA-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5039163
• LogD (pH = 7.4): -2.379837
• Log P: -0.20943671
• Molar Refractivity: 68.7953 cm^3
• Polarizability: 26.111067 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: -1.03
• LOG S: -1.43
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1