3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase ID: 405560
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCc1c(ncs1)C)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CCc1scnc1C
• InChI: InChI=1S/C17H22N6OS/c1-11-14(13(3)23-17(21-11)18-9-20-23)5-6-16(24)22(4)8-7-15-12(2)19-10-25-15/h9-10H,5-8H2,1-4H3
• InChIKey: JRQMOSQDOYQKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2016181
• LogD (pH = 7.4): 1.2019432
• Log P: 1.2019472
• Molar Refractivity: 109.9323 cm^3
• Polarizability: 36.473984 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -2.13
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 6