2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 346397
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCC(N1CCCC1)c1occc1
• Canonical SMILES: C1CCN(C1)C(c1ccco1)CNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-7-15(6-1)20-24-17-13-22-12-16(17)21(25-20)23-14-18(19-8-5-11-27-19)26-9-3-4-10-26/h5,8,11,15,18,22H,1-4,6-7,9-10,12-14H2,(H,23,24,25)
• InChIKey: QYTWJHIVXXNEOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.48606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.605406
• LogD (pH = 7.4): 1.7778772
• Log P: 2.9521978
• Molar Refractivity: 107.9694 cm^3
• Polarizability: 40.851532 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -2.78
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 6