4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 860969
• Molecular Formular: C19H20ClN5S
• Molecular Mass: 385.9136
• Monoisotopic Mass: 385.11279435
• SMILES: C1(c2nc(ncc2)NCc2nccs2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1nccs1
• InChI: InChI=1S/C19H20ClN5S/c20-15-4-2-1-3-14(15)19(6-9-21-10-7-19)16-5-8-23-18(25-16)24-13-17-22-11-12-26-17/h1-5,8,11-12,21H,6-7,9-10,13H2,(H,23,24,25)
• InChIKey: QSFXAHZZHIUGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(1,3-thiazol-2-ylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.027547775
• LogD (pH = 7.4): 0.77728087
• Log P: 3.186543
• Molar Refractivity: 116.9284 cm^3
• Polarizability: 40.28159 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -3.89
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5