N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 410213
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H23N7/c1-25(8-4-5-14-9-22-26(2)13-14)19-16-11-21-12-17(16)23-18(24-19)15-6-3-7-20-10-15/h3,6-7,9-10,13,21H,4-5,8,11-12H2,1-2H3
• InChIKey: VKWBHIHINGOOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06859622
• LogD (pH = 7.4): 1.7585174
• Log P: 2.1969044
• Molar Refractivity: 124.871 cm^3
• Polarizability: 38.98189 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.29
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6