2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase ID: 480130
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)Cc1sccc1
• Canonical SMILES: c1csc(c1)Cc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H19N5OS/c1-4-19(26-7-1)20-21-10-14(11-22-20)12-25-6-5-17-16(13-25)18(24-23-17)9-15-3-2-8-27-15/h1-4,7-8,10-11H,5-6,9,12-13H2,(H,23,24)
• InChIKey: YPNYHFYIMUKPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• Synonyms: 5-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.059667
• LogD (pH = 7.4): 2.6957607
• Log P: 3.0428336
• Molar Refractivity: 116.8678 cm^3
• Polarizability: 40.18044 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.4
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5