2-(4-chlorophenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 420853
• Molecular Formular: C20H20ClN5
• Molecular Mass: 365.8593
• Monoisotopic Mass: 365.14072335
• SMILES: n1c(nc2c(c1NCCc1ncccc1C)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCc2ncccc2C)c2c(n1)CNC2
• InChI: InChI=1S/C20H20ClN5/c1-13-3-2-9-23-17(13)8-10-24-20-16-11-22-12-18(16)25-19(26-20)14-4-6-15(21)7-5-14/h2-7,9,22H,8,10-12H2,1H3,(H,24,25,26)
• InChIKey: JVOMPBSNWUKUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-(4-chlorophenyl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.435715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2863153
• LogD (pH = 7.4): 3.465546
• Log P: 3.9277332
• Molar Refractivity: 116.4 cm^3
• Polarizability: 40.356518 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -1.53
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5