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

• ChemBase ID: 476511
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C22H28N6O2S/c1-4-27-9-5-7-16(27)12-23-21(29)17-13-25-28(18(17)14-30-3)22-24-11-15(2)20(26-22)19-8-6-10-31-19/h6,8,10-11,13,16H,4-5,7,9,12,14H2,1-3H3,(H,23,29)
• InChIKey: GTKCSYLJQMKRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.015568781
• LogD (pH = 7.4): 1.7745731
• Log P: 2.8490963
• Molar Refractivity: 123.1239 cm^3
• Polarizability: 47.238525 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.78
• LOG S: -4.54
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6