1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1H-indol-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 414677
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H24FN5/c1-15-20-13-17(24)5-6-22(20)28-23(27-15)29-11-8-18(9-12-29)26-14-16-3-2-4-21-19(16)7-10-25-21/h2-7,10,13,18,25-26H,8-9,11-12,14H2,1H3
• InChIKey: SGJQFZGXWHPELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1H-indol-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1H-indol-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(1H-indol-4-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72939485
• LogD (pH = 7.4): 1.453537
• Log P: 3.9529579
• Molar Refractivity: 113.8385 cm^3
• Polarizability: 45.275696 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.01
• LOG S: -5.84
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4