1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 861663
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1(c2c(cc1C(=O)N)CCN(C2)C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C16H20N4O2S/c1-10-14(23-9-18-10)3-4-15(21)20-6-5-11-7-12(16(17)22)19(2)13(11)8-20/h7,9H,3-6,8H2,1-2H3,(H2,17,22)
• InChIKey: ISYRFCMTZCPWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3768054
• LogD (pH = 7.4): 0.3771348
• Log P: 0.377139
• Molar Refractivity: 89.7313 cm^3
• Polarizability: 33.345127 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.27
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4