4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 569668
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O3/c1-12-21-16-11-24(10-15(16)19(27)22(12)2)18(26)13-7-17(25)23(8-13)9-14-5-3-4-6-20-14/h3-6,13H,7-11H2,1-2H3
• InChIKey: NXTNUMBJQZBIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 2,3-dimethyl-6-{[5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7445987
• LogD (pH = 7.4): -1.7271384
• Log P: -1.7269108
• Molar Refractivity: 98.008 cm^3
• Polarizability: 37.18809 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.82
• LOG S: -1.19
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3