6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 461751
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(Cc3occc3)CCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H24N4O3/c1-13-20-17-12-23(11-16(17)19(25)21(13)2)18(24)14-5-3-7-22(9-14)10-15-6-4-8-26-15/h4,6,8,14H,3,5,7,9-12H2,1-2H3
• InChIKey: QFVZJZPMHNUOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-2,3-dimethyl-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): -3.1001594
• LogD (pH = 7.4): -1.372832
• Log P: -0.13399482
• Molar Refractivity: 98.0535 cm^3
• Polarizability: 37.08665 Å^3
• Polar Surface Area: 69.36 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: 1.03
• LOG S: -2.68
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3