3-[1-methyl-2-(methylcarbamoyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 358857
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)C1CN(C(=O)N)CCC1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-19-15(23)13-8-11-5-7-21(10-14(11)20(13)2)16(24)12-4-3-6-22(9-12)17(18)25/h8,12H,3-7,9-10H2,1-2H3,(H2,18,25)(H,19,23)
• InChIKey: VXCQSRHQJYQUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-2-(methylcarbamoyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[1-methyl-2-(methylcarbamoyl)-4H,5H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl]piperidine-1-carboxamide
• Synonyms: 6-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0648141
• LogD (pH = 7.4): -1.0648137
• Log P: -1.0648137
• Molar Refractivity: 94.0873 cm^3
• Polarizability: 35.05667 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.18
• LOG S: -2.04
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2