1-(6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 322457
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2cc(N3CCC(CC3)O)ncn2)CC1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)26-12-7-21-20(26)16-3-8-24(9-4-16)18-13-19(23-14-22-18)25-10-5-17(27)6-11-25/h7,12-17,27H,3-6,8-11H2,1-2H3
• InChIKey: YFTFZACTGKVEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22862807
• LogD (pH = 7.4): 1.7924268
• Log P: 2.0441537
• Molar Refractivity: 109.1866 cm^3
• Polarizability: 40.167873 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.9
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 4