methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 521500
• Molecular Formular: C22H32N4S
• Molecular Mass: 384.58128
• Monoisotopic Mass: 384.23476804
• SMILES: c1(ncc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H32N4S/c1-18-7-4-5-9-21(18)10-12-26-11-6-8-19(17-26)15-25(2)16-20-13-23-22(27-3)24-14-20/h4-5,7,9,13-14,19H,6,8,10-12,15-17H2,1-3H3
• InChIKey: AGIZCEKCPYLEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• Synonyms: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-{[2-(methylthio)-5-pyrimidinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.583263
• LogD (pH = 7.4): 1.7398973
• Log P: 4.353655
• Molar Refractivity: 118.549 cm^3
• Polarizability: 45.509995 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -3.54
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7