4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 381888
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H23N7/c1-13-9-14(2)27(25-13)16-5-8-26(12-16)20-17-10-22-11-18(17)23-19(24-20)15-3-6-21-7-4-15/h3-4,6-7,9,16,22H,5,8,10-12H2,1-2H3
• InChIKey: GSONPIWAICMWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.24160568
• LogD (pH = 7.4): 1.4468536
• Log P: 1.8887452
• Molar Refractivity: 127.2992 cm^3
• Polarizability: 40.010597 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.29
• LOG S: -2.38
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1