N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 863522
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC)CCN(C)C
• InChI: InChI=1S/C22H28N6O2/c1-6-27(13-12-26(3)4)21(29)19-15-24-28(16(19)2)22-23-11-10-20(25-22)17-8-7-9-18(14-17)30-5/h7-11,14-15H,6,12-13H2,1-5H3
• InChIKey: NOFZSHIACLUSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.29157293
• LogD (pH = 7.4): 1.4638169
• Log P: 2.5627506
• Molar Refractivity: 119.0466 cm^3
• Polarizability: 45.60155 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.73
• LOG S: -2.67
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5