N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 557140
• Molecular Formular: C18H27ClN6
• Molecular Mass: 362.90018
• Monoisotopic Mass: 362.19857257
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCn1ncc(c1)Cl
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C18H27ClN6/c1-3-4-17-11-18(23-14(2)22-17)24-8-5-16(6-9-24)20-7-10-25-13-15(19)12-21-25/h11-13,16,20H,3-10H2,1-2H3
• InChIKey: IPPPSIISGCCXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(4-chloropyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6169199
• LogD (pH = 7.4): 0.5290542
• Log P: 2.981289
• Molar Refractivity: 113.8618 cm^3
• Polarizability: 38.80041 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.29
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7