5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 857180
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: C(=O)(N1CCN(CC1)CCOC)c1cnc(nc1)NC(C)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C15H25N5O2/c1-12(2)18-15-16-10-13(11-17-15)14(21)20-6-4-19(5-7-20)8-9-22-3/h10-12H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: HQTSVTLCXQPETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-isopropyl-5-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0606754
• LogD (pH = 7.4): 0.008655243
• Log P: 0.072819084
• Molar Refractivity: 87.9949 cm^3
• Polarizability: 32.444393 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -1.87
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6