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

• ChemBase ID: 573324
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: c1(N2CCN(Cc3c(nccc3)N)CCC2)ncccn1
• Canonical SMILES: Nc1ncccc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H20N6/c16-14-13(4-1-5-17-14)12-20-8-3-9-21(11-10-20)15-18-6-2-7-19-15/h1-2,4-7H,3,8-12H2,(H2,16,17)
• InChIKey: BUHQRASBDQRDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3106863
• LogD (pH = 7.4): 0.4634363
• Log P: 1.0159769
• Molar Refractivity: 85.482 cm^3
• Polarizability: 31.357035 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -1.32
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3