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

• ChemBase ID: 330534
• Molecular Formular: C23H24N6O2S
• Molecular Mass: 448.54066
• Monoisotopic Mass: 448.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H24N6O2S/c1-4-28(14-17-7-9-24-10-8-17)22(30)18-13-26-29(19(18)15-31-3)23-25-12-16(2)21(27-23)20-6-5-11-32-20/h5-13H,4,14-15H2,1-3H3
• InChIKey: QDSMDEBOHXGIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9857616
• LogD (pH = 7.4): 3.0937445
• Log P: 3.095364
• Molar Refractivity: 125.246 cm^3
• Polarizability: 47.764698 Å^3
• Polar Surface Area: 86.03 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: 2.31
• LOG S: -4.33
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 6