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

• ChemBase ID: 774564
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: N1(c2c(nc(nc2)NCCN2CCCC2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCCN1CCCC1
• InChI: InChI=1S/C18H23N5/c1-2-6-15(7-3-1)23-12-8-16-17(23)14-20-18(21-16)19-9-13-22-10-4-5-11-22/h1-3,6-7,14H,4-5,8-13H2,(H,19,20,21)
• InChIKey: XYVLMEVIKPOYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60795426
• LogD (pH = 7.4): 1.1200254
• Log P: 2.3590553
• Molar Refractivity: 94.5369 cm^3
• Polarizability: 35.13515 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -4.01
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5