4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 399105
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)13-10-14(19-16(17)18-13)15(21)20-8-5-4-6-12(20)7-9-22-3/h10-12H,4-9H2,1-3H3,(H2,17,18,19)
• InChIKey: KLYPNTHVSSSYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethyl)piperidine-1-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-[2-(2-methoxyethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-{[2-(2-methoxyethyl)piperidin-1-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.130615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8809917
• LogD (pH = 7.4): 1.8814423
• Log P: 1.881448
• Molar Refractivity: 87.3825 cm^3
• Polarizability: 32.67872 Å^3
• Polar Surface Area: 81.34 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: 1.42
• LOG S: -2.65
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5