N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 591210
• Molecular Formular: C17H29N7O
• Molecular Mass: 347.45846
• Monoisotopic Mass: 347.24335858
• SMILES: n1c(cc(nc1N)N1CCC(CNC(=O)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C17H29N7O/c1-13(25)19-12-14-3-5-23(6-4-14)15-11-16(21-17(18)20-15)24-9-7-22(2)8-10-24/h11,14H,3-10,12H2,1-2H3,(H,19,25)(H2,18,20,21)
• InChIKey: WAZZWWKXJKOHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272353
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2524683
• LogD (pH = 7.4): 0.28522697
• Log P: 0.64234304
• Molar Refractivity: 102.5466 cm^3
• Polarizability: 37.184002 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.21
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 4