N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methanesulfonamidopropanamide

• ChemBase ID: 851505
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(NC(C(=O)NCc1c(N(C2CCCCC2)C)nccc1)C)C
• Canonical SMILES: CC(C(=O)NCc1cccnc1N(C1CCCCC1)C)NS(=O)(=O)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(20-25(3,23)24)17(22)19-12-14-8-7-11-18-16(14)21(2)15-9-5-4-6-10-15/h7-8,11,13,15,20H,4-6,9-10,12H2,1-3H3,(H,19,22)
• InChIKey: XIMYBCRWAKLCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methanesulfonamidopropanamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-methanesulfonamidopropanamide
• Synonyms: N~1~-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N~2~-(methylsulfonyl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4624586
• LogD (pH = 7.4): 1.1356009
• Log P: 1.1604801
• Molar Refractivity: 98.473 cm^3
• Polarizability: 38.488644 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.09
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6