N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-methylquinazolin-4-amine

• ChemBase ID: 695162
• Molecular Formular: C14H16FN3O2
• Molecular Mass: 277.2941432
• Monoisotopic Mass: 277.12265499
• SMILES: c1(c2c(ncn1)cc(cc2)F)N(CC1OCCOC1)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N(CC1COCCO1)C
• InChI: InChI=1S/C14H16FN3O2/c1-18(7-11-8-19-4-5-20-11)14-12-3-2-10(15)6-13(12)16-9-17-14/h2-3,6,9,11H,4-5,7-8H2,1H3
• InChIKey: LLVWGYKSACZYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-methylquinazolin-4-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-methylquinazolin-4-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N-methylquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.037651
• LogD (pH = 7.4): 2.0642073
• Log P: 2.064557
• Molar Refractivity: 73.5472 cm^3
• Polarizability: 28.55798 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.73
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3