2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 585937
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: N1(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-11-5-3-4-6-23(11)13-8-22(9-13)18(25)14-7-19-16(21-17(14)24)15-10-26-12(2)20-15/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,19,21,24)
• InChIKey: FCKWGSSTQYIRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.591938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9020287
• LogD (pH = 7.4): 2.547704
• Log P: 2.9169846
• Molar Refractivity: 110.8578 cm^3
• Polarizability: 38.495274 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.57
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3