2-(2-aminoethyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylquinazolin-4-amine

• ChemBase ID: 668341
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(CCN)nc2c1cccc2)C
• InChI: InChI=1S/C17H23N7O/c1-23(11-16-22-19-12-24(16)9-10-25-2)17-13-5-3-4-6-14(13)20-15(21-17)7-8-18/h3-6,12H,7-11,18H2,1-2H3
• InChIKey: KILOACIGQSZRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylquinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methylquinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylquinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.351899
• LogD (pH = 7.4): -1.2050152
• Log P: 0.79405046
• Molar Refractivity: 99.2769 cm^3
• Polarizability: 37.659096 Å^3
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -1.52
• Polar Surface Area: 94.98 Å^2
• Rotatable Bonds: 8