N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 347036
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: C1(CCN(CC1)CC)(N(C)C)CNc1ncncc1
• Canonical SMILES: CCN1CCC(CC1)(CNc1ccncn1)N(C)C
• InChI: InChI=1S/C14H25N5/c1-4-19-9-6-14(7-10-19,18(2)3)11-16-13-5-8-15-12-17-13/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,15,16,17)
• InChIKey: VXEUMVIKAQKFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine
• Synonyms: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.394463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.9314756
• LogD (pH = 7.4): -2.2141767
• Log P: 0.44299844
• Molar Refractivity: 81.338 cm^3
• Polarizability: 30.416634 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -0.3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5