5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

• ChemBase ID: 440684
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(CNc2ccc(cn2)C(=O)N2CCCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H26N4O/c1-14-10-18(21-19(11-14)15(2)16(3)25-21)13-24-20-7-6-17(12-23-20)22(27)26-8-4-5-9-26/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3,(H,23,24)
• InChIKey: KTRMJBZDERWKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine
• Synonyms: 5-(pyrrolidin-1-ylcarbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.484898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4592597
• LogD (pH = 7.4): 3.574534
• Log P: 3.5762382
• Molar Refractivity: 111.7524 cm^3
• Polarizability: 41.981728 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.32
• LOG S: -4.68
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4