N-(butan-2-yl)-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}cyclopentanamine

• ChemBase ID: 739562
• Molecular Formular: C17H29N3
• Molecular Mass: 275.43226
• Monoisotopic Mass: 275.23614794
• SMILES: n1c(nccc1CN(C1CCCC1)C(CC)C)C(C)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C17H29N3/c1-5-14(4)20(16-8-6-7-9-16)12-15-10-11-18-17(19-15)13(2)3/h10-11,13-14,16H,5-9,12H2,1-4H3
• InChIKey: INZGOMLPLBFFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(sec-butyl)cyclopentanamine
• Synonyms: N-(sec-butyl)-N-[(2-isopropylpyrimidin-4-yl)methyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1699916
• LogD (pH = 7.4): 2.868985
• Log P: 4.3611956
• Molar Refractivity: 84.6732 cm^3
• Polarizability: 33.21996 Å^3
• Polar Surface Area: 29.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -3.44
• Polar Surface Area: 29.02 Å^2