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

• ChemBase ID: 430463
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: c1(N2CC(C3CCN(CC3)CC(C)C)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C19H29N5/c1-14(2)11-23-8-4-15(5-9-23)16-6-10-24(12-16)19-17-3-7-20-18(17)21-13-22-19/h3,7,13-16H,4-6,8-12H2,1-2H3,(H,20,21,22)
• InChIKey: IQPXFXDRJXFUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7571495
• LogD (pH = 7.4): 0.40941334
• Log P: 3.2082257
• Molar Refractivity: 99.9348 cm^3
• Polarizability: 38.24228 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.25
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4