4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide

• ChemBase ID: 496442
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)N(CC(C)C)C)OCC1
• Canonical SMILES: CC(CN(C(=O)C1OCCN(C1)c1nccc(n1)c1ccc(nc1C)C)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-25(5)20(27)19-13-26(10-11-28-19)21-22-9-8-18(24-21)17-7-6-15(3)23-16(17)4/h6-9,14,19H,10-13H2,1-5H3
• InChIKey: KMEVNCZDSBSUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• IUPAC Traditional name: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)morpholine-2-carboxamide
• Synonyms: 4-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-N-isobutyl-N-methyl-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.65822
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7829893
• LogD (pH = 7.4): 2.259474
• Log P: 2.2708607
• Molar Refractivity: 109.1514 cm^3
• Polarizability: 42.845894 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -4.32
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5