dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase ID: 828389
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H26N4OS/c1-23(2)14-15-7-9-16(10-8-15)18-6-4-5-11-24(18)19(25)17-12-21-20(26-3)22-13-17/h7-10,12-13,18H,4-6,11,14H2,1-3H3
• InChIKey: JQYCCGBOVYQADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• Synonyms: N,N-dimethyl-1-[4-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperidinyl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.073784836
• LogD (pH = 7.4): 1.7040457
• Log P: 3.230734
• Molar Refractivity: 109.2665 cm^3
• Polarizability: 41.411026 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5