3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 320945
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c1(c(nccc1)N)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4/c21-20-18(7-3-8-22-20)15-23-9-4-10-24(12-11-23)19-13-16-5-1-2-6-17(16)14-19/h1-3,5-8,19H,4,9-15H2,(H2,21,22)
• InChIKey: ARYNXHYETGKXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1799651
• LogD (pH = 7.4): 0.28680652
• Log P: 2.4823709
• Molar Refractivity: 100.7206 cm^3
• Polarizability: 38.207226 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.54
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3