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

• ChemBase ID: 317561
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)CCN(CC)CC
• InChI: InChI=1S/C24H32N6O2/c1-6-28(7-2)15-16-29(8-3)23(31)20-17-26-30(18(20)4)24-25-14-13-21(27-24)19-11-9-10-12-22(19)32-5/h9-14,17H,6-8,15-16H2,1-5H3
• InChIKey: OZXJDWDCIYVEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.069162615
• LogD (pH = 7.4): 1.656659
• Log P: 3.2763665
• Molar Refractivity: 128.5438 cm^3
• Polarizability: 49.291412 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -3.43
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5