2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 773451
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CN(CC2)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-2-4-16-13-25(10-6-15(16)3-1)17-7-11-24(12-8-17)20-18-5-9-21-19(18)22-14-23-20/h1-5,9,14,17H,6-8,10-13H2,(H,21,22,23)
• InChIKey: OVPOHOUJNXXBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.579652
• LogD (pH = 7.4): 1.1743199
• Log P: 3.0096285
• Molar Refractivity: 101.8768 cm^3
• Polarizability: 38.554077 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.12
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2