2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 483609
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)CCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-21-6-2-3-13(12-21)4-5-16(25)23-9-7-22(8-10-23)14-11-15(24)20-17(18)19-14/h11,13H,2-10,12H2,1H3,(H3,18,19,20,24)
• InChIKey: QYXSXLWEABANJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{4-[3-(1-methyl-3-piperidinyl)propanoyl]-1-piperazinyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5273602
• LogD (pH = 7.4): -1.8832576
• Log P: -0.7633385
• Molar Refractivity: 106.3005 cm^3
• Polarizability: 36.588894 Å^3
• Polar Surface Area: 94.27 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: 0.13
• LOG S: -3.16
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 4