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

• ChemBase ID: 445052
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCC(CC2)c2ccncc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H19N5O2S/c1-12-22-16(11-27-12)17-21-10-15(18(25)23-17)19(26)24-8-4-14(5-9-24)13-2-6-20-7-3-13/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,21,23,25)
• InChIKey: IXSQBJODEPGWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-5-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7336354
• LogD (pH = 7.4): 2.8477151
• Log P: 2.8497488
• Molar Refractivity: 113.2054 cm^3
• Polarizability: 39.0209 Å^3
• Polar Surface Area: 92.1 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: 0.47
• LOG S: -1.08
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3