5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 598779
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)c2ncccc2)C1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H20N6O/c1-12(2)17-14-11-25(8-6-15(14)23-24-17)19(26)13-9-21-18(22-10-13)16-5-3-4-7-20-16/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,23,24)
• InChIKey: CTXGEPJKGZQLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 3-isopropyl-5-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9253414
• LogD (pH = 7.4): 1.925859
• Log P: 1.9258655
• Molar Refractivity: 109.8667 cm^3
• Polarizability: 37.402786 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.59
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3