(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 689004
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)c2c(ncn1)CCC2
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H27N5O/c1-20-7-9-21(10-8-20)15-5-6-22(11-16(15)23)17-13-3-2-4-14(13)18-12-19-17/h12,15-16,23H,2-11H2,1H3/t15-,16-/m1/s1
• InChIKey: LPOWAQVMTRCSSR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.207643
• LogD (pH = 7.4): -0.16119006
• Log P: 0.81746936
• Molar Refractivity: 92.5201 cm^3
• Polarizability: 34.946804 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -0.21
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2