1-(2-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide

• ChemBase ID: 344221
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: n1(c2c(cc1C(=O)N)CCN(C2)C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-20-13(17(19)25)8-12-4-7-22(9-14(12)20)15(23)10-21-5-2-11(3-6-21)16(18)24/h8,11H,2-7,9-10H2,1H3,(H2,18,24)(H2,19,25)
• InChIKey: XTHNJUXENHRLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{2-carbamoyl-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridin-6-yl}-2-oxoethyl)piperidine-4-carboxamide
• Synonyms: 6-{[4-(aminocarbonyl)-1-piperidinyl]acetyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0871105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7659466
• LogD (pH = 7.4): -2.0871432
• Log P: -1.6667054
• Molar Refractivity: 94.3035 cm^3
• Polarizability: 35.43115 Å^3
• Polar Surface Area: 114.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.35
• Polar Surface Area: 114.66 Å^2
• Rotatable Bonds: 4