N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methanesulfonamidopropanamide

• ChemBase ID: 586476
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: n1(c2c(CNC(=O)CCNS(=O)(=O)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H19N5O3S/c1-26(24,25)21-10-8-16(23)19-11-13-5-4-9-18-17(13)22-12-20-14-6-2-3-7-15(14)22/h2-7,9,12,21H,8,10-11H2,1H3,(H,19,23)
• InChIKey: SAPDCQUPOUHDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methanesulfonamidopropanamide
• Synonyms: N~1~-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.055355303
• LogD (pH = 7.4): 0.087020464
• Log P: 0.089306965
• Molar Refractivity: 107.1398 cm^3
• Polarizability: 39.081463 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -3.06
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6