N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 789354
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(ncsc1)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncsc1)C1CCCCC1
• InChI: InChI=1S/C17H22N4OS/c1-21(14-7-3-2-4-8-14)16-13(6-5-9-18-16)10-19-17(22)15-11-23-12-20-15/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,19,22)
• InChIKey: YHNDNVNEMOXBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.402811
• LogD (pH = 7.4): 3.076367
• Log P: 3.1007779
• Molar Refractivity: 93.0815 cm^3
• Polarizability: 34.79919 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -3.9
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5