6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 786642
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: [C@H]1(C(=O)N2Cc3c(nc(nc3c3cnccc3)N)C2)[C@@H](C1)c1ccccc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H19N5O/c22-21-24-18-12-26(11-17(18)19(25-21)14-7-4-8-23-10-14)20(27)16-9-15(16)13-5-2-1-3-6-13/h1-8,10,15-16H,9,11-12H2,(H2,22,24,25)/t15-,16+/m0/s1
• InChIKey: SSRMTWNXCCATFQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 6-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8955843
• LogD (pH = 7.4): 1.916336
• Log P: 1.9166083
• Molar Refractivity: 102.8651 cm^3
• Polarizability: 40.12911 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.8
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3