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

• ChemBase ID: 578994
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1n(ccn1)C)CCO)C)ncn2
• Canonical SMILES: OCCN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1nccn1C
• InChI: InChI=1S/C17H23N7O2/c1-12-14(13(2)24-17(21-12)19-11-20-24)4-5-16(26)23(8-9-25)10-15-18-6-7-22(15)3/h6-7,11,25H,4-5,8-10H2,1-3H3
• InChIKey: IFUIQFJSDJGQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573402
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0697504
• LogD (pH = 7.4): -0.5387153
• Log P: -0.52104586
• Molar Refractivity: 108.9537 cm^3
• Polarizability: 36.149723 Å^3
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.5
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7