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

• ChemBase ID: 588681
• Molecular Formular: C22H30N6O2S
• Molecular Mass: 442.5776
• Monoisotopic Mass: 442.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C22H30N6O2S/c1-5-26(6-2)12-13-27(7-3)21(29)17-15-24-28(19(17)16-30-4)22-23-11-10-18(25-22)20-9-8-14-31-20/h8-11,14-15H,5-7,12-13,16H2,1-4H3
• InChIKey: SFQUFJKSJLOQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.39979404
• LogD (pH = 7.4): 1.1876949
• Log P: 2.8074024
• Molar Refractivity: 125.2654 cm^3
• Polarizability: 48.042576 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.15
• LOG S: -3.15
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6