4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 384073
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C23H29N5/c1-2-4-18(5-3-1)7-12-27-13-8-20(16-27)19-9-14-28(15-10-19)23-21-6-11-24-22(21)25-17-26-23/h1-6,11,17,19-20H,7-10,12-16H2,(H,24,25,26)
• InChIKey: XOYDXQRSJARYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0004767
• LogD (pH = 7.4): 1.0395256
• Log P: 3.977057
• Molar Refractivity: 115.5582 cm^3
• Polarizability: 44.09518 Å^3
• Polar Surface Area: 48.05 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: 3.67
• LOG S: -4.06
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5