N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 690299
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(CCCN(C)C)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(CCCN(C)C)C
• InChI: InChI=1S/C21H28N6O2S/c1-15-12-22-21(24-19(15)18-8-6-11-30-18)27-17(14-29-5)16(13-23-27)20(28)26(4)10-7-9-25(2)3/h6,8,11-13H,7,9-10,14H2,1-5H3
• InChIKey: WQLKFDDAZQLUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-[3-(dimethylamino)propyl]-5-(methoxymethyl)-N-methyl-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): -1.0133646
• LogD (pH = 7.4): 0.41807818
• Log P: 2.3103597
• Molar Refractivity: 120.9262 cm^3
• Polarizability: 46.124115 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.98
• LOG S: -3.19
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7