3,4,7-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 628789
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1[nH]c3c(c1C)c(C)ccc3C)CCNC2
• InChI: InChI=1S/C22H26N4O/c1-12-5-6-13(2)20-19(12)14(3)21(26-20)22(27)25-11-18-15(4)24-10-16-9-23-8-7-17(16)18/h5-6,10,23,26H,7-9,11H2,1-4H3,(H,25,27)
• InChIKey: RSQSZGRNQLPGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191802
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.18584505
• LogD (pH = 7.4): 1.3463978
• Log P: 2.8429976
• Molar Refractivity: 109.7255 cm^3
• Polarizability: 42.225098 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.43
• LOG S: -3.47
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3