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

• ChemBase ID: 471107
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: c1(N2C[C@H]3[C@@H](C2)NCCC3)c2c(nc(n1)C)CNC2
• Canonical SMILES: Cc1nc2CNCc2c(n1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C14H21N5/c1-9-17-12-6-15-5-11(12)14(18-9)19-7-10-3-2-4-16-13(10)8-19/h10,13,15-16H,2-8H2,1H3/t10-,13+/m0/s1
• InChIKey: YCLBCKACSIDVJY-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.356686
• LogD (pH = 7.4): -1.5994563
• Log P: 0.8112195
• Molar Refractivity: 75.946 cm^3
• Polarizability: 28.871264 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: 0.51
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 1