2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase ID: 662734
• Molecular Formular: C18H19Cl2N3O2
• Molecular Mass: 380.26836
• Monoisotopic Mass: 379.08543222
• SMILES: C(=O)(c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O2/c1-11-5-2-3-8-23(11)18(25)13-10-21-16(22-17(13)24)9-12-14(19)6-4-7-15(12)20/h4,6-7,10-11H,2-3,5,8-9H2,1H3,(H,21,22,24)
• InChIKey: YFIYLMHBXXKWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidine-1-carbonyl)pyrimidin-4-ol
• Synonyms: 2-(2,6-dichlorobenzyl)-5-[(2-methylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.853493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.940792
• LogD (pH = 7.4): 4.9406457
• Log P: 4.9407945
• Molar Refractivity: 99.4052 cm^3
• Polarizability: 37.46763 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.64
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3