3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 859000
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c1(ncc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H30N4O2S/c1-26-19-21-11-16(12-22-19)14-23-8-6-15(7-9-23)4-5-18(24)20-13-17-3-2-10-25-17/h11-12,15,17H,2-10,13-14H2,1H3,(H,20,24)
• InChIKey: ZVMRLGWQHPYPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3462547
• LogD (pH = 7.4): 1.3604524
• Log P: 1.8397386
• Molar Refractivity: 106.5015 cm^3
• Polarizability: 41.20942 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.42
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7