N-(1-methanesulfonylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 595452
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cnc(nc2)c2ccncc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N5O3S/c1-25(23,24)21-8-4-14(5-9-21)20-16(22)13-10-18-15(19-11-13)12-2-6-17-7-3-12/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3,(H,20,22)
• InChIKey: HOCOLZNOELNGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8484037
• LogD (pH = 7.4): -0.84647524
• Log P: -0.84645003
• Molar Refractivity: 103.2749 cm^3
• Polarizability: 36.437572 Å^3
• Polar Surface Area: 105.15 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: -0.2
• LOG S: -2.97
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 3