N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase ID: 517075
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-13-2-4-16(10-20-13)18(24)22-9-15-6-7-23(12-15)11-14-3-5-17(19)21-8-14/h2-5,8,10,15H,6-7,9,11-12H2,1H3,(H,22,24)
• InChIKey: RYUKSSBFSCPVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• Synonyms: N-({1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69497216
• LogD (pH = 7.4): 0.9903296
• Log P: 1.3766774
• Molar Refractivity: 96.3588 cm^3
• Polarizability: 36.50184 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5