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

• ChemBase ID: 625634
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)OC)OC)C1)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1cc(OC)nc(n1)OC)C
• InChI: InChI=1S/C18H25N5O3/c1-5-6-11(2)16-12-10-23(8-7-13(12)21-22-16)17(24)14-9-15(25-3)20-18(19-14)26-4/h9,11H,5-8,10H2,1-4H3,(H,21,22)
• InChIKey: CPDVLHJQZHWFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC Traditional name: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• Synonyms: 5-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-3-(1-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389754
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7148957
• LogD (pH = 7.4): 2.7153482
• Log P: 2.7153542
• Molar Refractivity: 99.0004 cm^3
• Polarizability: 36.798977 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -4.37
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 6