2-amino-6-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 764660
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCN(CC1)c1nc(N)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H30N6O2/c1-13(2)22-5-3-14(4-6-22)11-17(26)24-9-7-23(8-10-24)15-12-16(25)21-18(19)20-15/h12-14H,3-11H2,1-2H3,(H3,19,20,21,25)
• InChIKey: PEOHAXYASRLPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-1-yl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{4-[(1-isopropyl-4-piperidinyl)acetyl]-1-piperazinyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.869581
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3560045
• LogD (pH = 7.4): -1.8480788
• Log P: -0.6464792
• Molar Refractivity: 110.9439 cm^3
• Polarizability: 38.424057 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: 0.65
• LOG S: -2.4
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 4