1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 837492
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)CC=C
• InChI: InChI=1S/C21H23N5OS/c1-6-10-25(11-7-2)20(27)18-13-23-26(15(18)4)21-22-9-8-19(24-21)17-12-14(3)28-16(17)5/h6-9,12-13H,1-2,10-11H2,3-5H3
• InChIKey: POZUKAGPUKLZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N,N-diallyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8796234
• LogD (pH = 7.4): 4.8796325
• Log P: 4.8796325
• Molar Refractivity: 115.3595 cm^3
• Polarizability: 43.252956 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -5.41
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7