5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 692118
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)CCCC3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H25N5O3/c26-17-7-2-1-6-16(17)24-9-11-25(12-10-24)20(28)14-13-22-18(23-19(14)27)15-5-3-4-8-21-15/h3-5,8,13,16-17,26H,1-2,6-7,9-12H2,(H,22,23,27)/t16-,17-/m0/s1
• InChIKey: MQIIGGGZMWJRHG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-({4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazin-1-yl}carbonyl)-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616671
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.44325396
• LogD (pH = 7.4): 2.0010567
• Log P: 2.2695487
• Molar Refractivity: 115.1965 cm^3
• Polarizability: 40.49362 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.02
• LOG S: -3.29
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3