2-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 600056
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H26N6/c1-16-15-23-10-8-19(16)26-11-4-12-27(14-13-26)21-17-5-2-3-6-18(17)24-20(25-21)7-9-22/h2-3,5-6,8,10,15H,4,7,9,11-14,22H2,1H3
• InChIKey: QIWFMUYLRKLYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinazolin-2-yl}ethanamine
• Synonyms: (2-{4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinazolin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9433519
• LogD (pH = 7.4): 0.2683223
• Log P: 3.2154737
• Molar Refractivity: 110.5244 cm^3
• Polarizability: 42.420864 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.16
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4