N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 417235
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-14-10-20(25-15(2)24-14)22(29)27-9-5-6-16(13-27)12-23-21(28)19-11-17-7-3-4-8-18(17)26-19/h3-4,7-8,10-11,16,26H,5-6,9,12-13H2,1-2H3,(H,23,28)
• InChIKey: WIFZSSDXKZDCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-({1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7010163
• LogD (pH = 7.4): 1.7011158
• Log P: 1.7011211
• Molar Refractivity: 111.6173 cm^3
• Polarizability: 42.862926 Å^3
• Polar Surface Area: 90.98 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: 1.49
• LOG S: -5.89
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4