2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 347442
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)[C@@H]1C[C@H](C(=O)N3CCCC3)CNC1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O3/c1-11-20-15-10-23(9-14(15)16(24)21-11)18(26)13-6-12(7-19-8-13)17(25)22-4-2-3-5-22/h12-13,19H,2-10H2,1H3,(H,20,21,24)/t12-,13+/m0/s1
• InChIKey: GFANQDJSZXVGFV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2-methyl-6-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.388431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.127714
• LogD (pH = 7.4): -3.645427
• Log P: -2.546707
• Molar Refractivity: 96.1011 cm^3
• Polarizability: 36.6643 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.71
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 2