N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 323211
• Molecular Formular: C18H19N7O3
• Molecular Mass: 381.38856
• Monoisotopic Mass: 381.1549375
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H19N7O3/c1-4-24-9-13-12(17(24)27)7-11(16(21-13)28-3)8-19-15(26)14-22-23-18-20-10(2)5-6-25(14)18/h5-7H,4,8-9H2,1-3H3,(H,19,26)
• InChIKey: WKSKSBFVMNJZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.027513
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1388412
• LogD (pH = 7.4): -1.1388397
• Log P: -1.1388388
• Molar Refractivity: 103.9348 cm^3
• Polarizability: 36.943626 Å^3
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.22
• LOG S: -3.1
• Polar Surface Area: 114.61 Å^2
• Rotatable Bonds: 5