N-ethyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 693756
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-2-18-17-19-11-14(12-20-17)16(24)21-5-3-13(4-6-21)15(23)22-7-9-25-10-8-22/h11-13H,2-10H2,1H3,(H,18,19,20)
• InChIKey: CSUBJFBLEHXMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.64896804
• LogD (pH = 7.4): -0.64888144
• Log P: -0.6488803
• Molar Refractivity: 95.5545 cm^3
• Polarizability: 35.12967 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.08
• LOG S: -2.12
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4