N-cyclopropyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 855242
• Molecular Formular: C26H30N6O3
• Molecular Mass: 474.5548
• Monoisotopic Mass: 474.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)nc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H30N6O3/c1-16-14-22(28-17(2)27-16)26(34)31-12-11-23-21(15-31)24(25(33)29-19-6-7-19)30-32(23)13-10-18-4-8-20(35-3)9-5-18/h4-5,8-9,14,19H,6-7,10-13,15H2,1-3H3,(H,29,33)
• InChIKey: ILEHQDHACNWAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8063587
• LogD (pH = 7.4): 1.80646
• Log P: 1.8064615
• Molar Refractivity: 143.8966 cm^3
• Polarizability: 49.40969 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.56
• LOG S: -6.68
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6