6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase ID: 714229
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H21N5O/c1-11-20-15(9-16(23)21-11)12-5-7-22(8-6-12)17-13-3-2-4-14(13)18-10-19-17/h9-10,12H,2-8H2,1H3,(H,20,21,23)
• InChIKey: AHWLCJVRUMSIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6908941
• LogD (pH = 7.4): 3.0084548
• Log P: 3.0145428
• Molar Refractivity: 89.8926 cm^3
• Polarizability: 32.904312 Å^3
• Polar Surface Area: 75.03 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: 0.77
• LOG S: -2.13
• Polar Surface Area: 75.03 Å^2
• Rotatable Bonds: 2