2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 751267
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(nc(nc2c1CNC2)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1nc(N[C@H]2COC[C@@H]2N2CCCC2)c2c(n1)CNC2
• InChI: InChI=1S/C15H23N5O/c1-10-17-12-7-16-6-11(12)15(18-10)19-13-8-21-9-14(13)20-4-2-3-5-20/h13-14,16H,2-9H2,1H3,(H,17,18,19)/t13-,14-/m0/s1
• InChIKey: GYKIDVANDFYRON-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-methyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.554796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9195514
• LogD (pH = 7.4): -0.60284114
• Log P: 0.38320413
• Molar Refractivity: 83.1094 cm^3
• Polarizability: 31.41114 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -0.64
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3