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

• ChemBase ID: 754773
• Molecular Formular: C19H22N6S
• Molecular Mass: 366.48318
• Monoisotopic Mass: 366.16266573
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-4-15(19-22-11(2)12(3)26-19)23-18-14-9-21-10-16(14)24-17(25-18)13-5-7-20-8-6-13/h5-8,15,21H,4,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: MNUMJENFCIRDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.704161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0234091
• LogD (pH = 7.4): 2.7111719
• Log P: 3.156245
• Molar Refractivity: 115.5779 cm^3
• Polarizability: 39.937523 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -2.23
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5