2,3-dimethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 730979
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C(n1nccc1)CC)C2)C)C
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)n1cccn1
• InChI: InChI=1S/C15H19N5O2/c1-4-13(20-7-5-6-16-20)15(22)19-8-11-12(9-19)17-10(2)18(3)14(11)21/h5-7,13H,4,8-9H2,1-3H3
• InChIKey: HNVGPVWVFCDGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-[2-(pyrazol-1-yl)butanoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 2,3-dimethyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36763334
• LogD (pH = 7.4): -0.3675277
• Log P: -0.36752632
• Molar Refractivity: 92.8979 cm^3
• Polarizability: 30.721565 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.07
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3