3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 607178
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(scc1CNC(=O)CCC1N(C)CCCC1)c1ncccn1
• Canonical SMILES: O=C(NCc1csc(n1)c1ncccn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H23N5OS/c1-22-10-3-2-5-14(22)6-7-15(23)20-11-13-12-24-17(21-13)16-18-8-4-9-19-16/h4,8-9,12,14H,2-3,5-7,10-11H2,1H3,(H,20,23)
• InChIKey: JROKBCGBFFKICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.084519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7345961
• LogD (pH = 7.4): -0.35872534
• Log P: 1.7566743
• Molar Refractivity: 115.3978 cm^3
• Polarizability: 36.38052 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.52
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6