N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 432119
• Molecular Formular: C25H34N6O3
• Molecular Mass: 466.57586
• Monoisotopic Mass: 466.26923898
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CCN(CC)CC
• InChI: InChI=1S/C25H34N6O3/c1-7-29(8-2)14-15-30(9-3)24(32)21-17-27-31(18(21)4)25-26-13-12-22(28-25)20-16-19(33-5)10-11-23(20)34-6/h10-13,16-17H,7-9,14-15H2,1-6H3
• InChIKey: DXXHRSSIWSZFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.08850864
• LogD (pH = 7.4): 1.4989877
• Log P: 3.1186953
• Molar Refractivity: 135.007 cm^3
• Polarizability: 51.805374 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.28
• LOG S: -3.21
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5