N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 465833
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1cnc(nc1)C(C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)C(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)16-18-11-14(12-19-16)17(22)21(9-10-23-4)15-5-7-20(3)8-6-15/h11-13,15H,5-10H2,1-4H3
• InChIKey: ANLCXBWUQOWTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -3.01
• Polar Surface Area: 58.56 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.906485
• LogD (pH = 7.4): -0.11755284
• Log P: 0.9042978
• Molar Refractivity: 91.9145 cm^3
• Polarizability: 34.893246 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6