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

• ChemBase ID: 682242
• Molecular Formular: C21H26N6O2S
• Molecular Mass: 426.53514
• Monoisotopic Mass: 426.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCC1N(CCC1)C)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C21H26N6O2S/c1-26-11-3-5-15(26)7-9-22-20(28)16-13-24-27(18(16)14-29-2)21-23-10-8-17(25-21)19-6-4-12-30-19/h4,6,8,10,12-13,15H,3,5,7,9,11,14H2,1-2H3,(H,22,28)
• InChIKey: YDCRZRKRFJAGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.041591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2688835
• LogD (pH = 7.4): 0.19093698
• Log P: 2.0388267
• Molar Refractivity: 118.1995 cm^3
• Polarizability: 45.477833 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: 2.1
• LOG S: -4.36
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7