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

• ChemBase ID: 472468
• Molecular Formular: C23H32N6O2S
• Molecular Mass: 456.60418
• Monoisotopic Mass: 456.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C23H32N6O2S/c1-6-27(7-2)11-12-28(8-3)22(30)18-15-25-29(19(18)16-31-5)23-24-14-17(4)21(26-23)20-10-9-13-32-20/h9-10,13-15H,6-8,11-12,16H2,1-5H3
• InChIKey: AZXFMTVYIOMIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.11362735
• LogD (pH = 7.4): 1.7011163
• Log P: 3.3208237
• Molar Refractivity: 130.3066 cm^3
• Polarizability: 49.80406 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: 3.35
• LOG S: -3.4
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6