3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide

• ChemBase ID: 647722
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: c1(nc(nc(c1C)CC)N)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C12H21N5O/c1-5-9-8(2)11(16-12(13)15-9)17(4)7-6-10(18)14-3/h5-7H2,1-4H3,(H,14,18)(H2,13,15,16)
• InChIKey: ZXFNNJIXIAUHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide
• IUPAC Traditional name: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide
• Synonyms: N~3~-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65273
• LogD (pH = 7.4): 0.646922
• Log P: 1.0791538
• Molar Refractivity: 73.8733 cm^3
• Polarizability: 26.617407 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -1.55
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5