2-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-amine

• ChemBase ID: 651490
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: n1c(N2CCN(C3CCCC3)CCC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C14H23N5/c15-13-6-7-16-14(17-13)19-9-3-8-18(10-11-19)12-4-1-2-5-12/h6-7,12H,1-5,8-11H2,(H2,15,16,17)
• InChIKey: PVNUNZXIHNBSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-amine
• Synonyms: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9779768
• LogD (pH = 7.4): -0.009804424
• Log P: 1.8638781
• Molar Refractivity: 79.4395 cm^3
• Polarizability: 29.29699 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.6
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2