N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 503392
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1sc(nc1C)C)C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-13-17(25-14(2)22-13)19(24)21-12-15-8-7-11-20-18(15)23(3)16-9-5-4-6-10-16/h7-8,11,16H,4-6,9-10,12H2,1-3H3,(H,21,24)
• InChIKey: YPVMJUUJGWVLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4037404
• LogD (pH = 7.4): 3.0773895
• Log P: 3.1018019
• Molar Refractivity: 102.2698 cm^3
• Polarizability: 38.31583 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: 3.84
• LOG S: -4.95
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5