6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase ID: 791999
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1Cc3c(c(=O)n([nH]3)CCO)CC1)C)ncn2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C18H23N7O3/c1-11-13(12(2)25-18(21-11)19-10-20-25)3-4-16(27)23-6-5-14-15(9-23)22-24(7-8-26)17(14)28/h10,22,26H,3-9H2,1-2H3
• InChIKey: WRZSCLJUJKFMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 6-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 6-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523904
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4112889
• LogD (pH = 7.4): -1.4112874
• Log P: -1.4112874
• Molar Refractivity: 125.4279 cm^3
• Polarizability: 37.885994 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.72
• LOG S: -2.71
• Polar Surface Area: 121.41 Å^2
• Rotatable Bonds: 5