6-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 563342
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-15(10-17(26)21-12)13-3-7-23(8-4-13)18-19-6-2-16(22-18)24-9-5-14(25)11-24/h2,6,10,13-14,25H,3-5,7-9,11H2,1H3,(H,20,21,26)
• InChIKey: QLJNRHDNXOJVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[4-(3-hydroxy-1-pyrrolidinyl)-2-pyrimidinyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.690211
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1601355
• LogD (pH = 7.4): 2.1591718
• Log P: 2.2733305
• Molar Refractivity: 100.6687 cm^3
• Polarizability: 36.689552 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.19
• LOG S: -2.95
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 3