3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 555426
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nc(cc(n1)C)NCCC(=O)N1CCC(CC1)C)N(C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-12-6-9-21(10-7-12)15(22)5-8-17-14-11-13(2)18-16(19-14)20(3)4/h11-12H,5-10H2,1-4H3,(H,17,18,19)
• InChIKey: XCVBTWQWHLFOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}-1-(4-methylpiperidin-1-yl)propan-1-one
• Synonyms: N~2~,N~2~,6-trimethyl-N~4~-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2658691
• LogD (pH = 7.4): 0.97083855
• Log P: 1.527962
• Molar Refractivity: 91.2859 cm^3
• Polarizability: 33.319702 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.92
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5