N-{1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 577431
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)NC1CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-6-23-20(24-7-1)25-15-4-10-28(11-5-15)19-16-12-22-13-17(16)26-18(27-19)14-2-8-21-9-3-14/h1-3,6-9,15,22H,4-5,10-13H2,(H,23,24,25)
• InChIKey: HPHHUXAZWFLGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-{1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: N-{1-[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167947
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.6595324
• LogD (pH = 7.4): 1.0295726
• Log P: 1.471865
• Molar Refractivity: 120.3241 cm^3
• Polarizability: 40.950954 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.12
• LOG S: -2.13
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4