{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 855037
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-18-9-12(10-19-16)15(22)20-6-4-11(5-7-20)14(21)13-3-2-8-23-13/h2-3,8-11,14,21H,4-7H2,1H3,(H,17,18,19)
• InChIKey: PNHJGTIMRBIFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: (1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-4-yl)(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97498
• LogD (pH = 7.4): 0.97507256
• Log P: 0.97507393
• Molar Refractivity: 91.4489 cm^3
• Polarizability: 33.59229 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.61
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4