2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 592773
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1CCN(c2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N7O2/c1-13-21-15-11-25(10-14(15)17(27)22(13)2)16(26)12-23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5H,6-12H2,1-2H3
• InChIKey: QDRDMIXIEISQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.852254
• LogD (pH = 7.4): -1.196245
• Log P: -1.1762339
• Molar Refractivity: 102.0656 cm^3
• Polarizability: 37.752007 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.04
• LOG S: -2.78
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3