N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 522583
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(sc1)c1ncccn1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6OS/c1-12-15(13(2)24(3)23-12)5-6-16(25)19-10-7-14-11-26-18(22-14)17-20-8-4-9-21-17/h4,8-9,11H,5-7,10H2,1-3H3,(H,19,25)
• InChIKey: ROGUVJGCKZLSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1061325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6598042
• LogD (pH = 7.4): 1.6622925
• Log P: 1.6623243
• Molar Refractivity: 133.3691 cm^3
• Polarizability: 38.080666 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.71
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7