methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 831762
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: s1c(ccc1CN1CCCC1)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C20H29N3S/c1-16-7-6-10-21-20(16)13-17(2)22(3)14-18-8-9-19(24-18)15-23-11-4-5-12-23/h6-10,17H,4-5,11-15H2,1-3H3
• InChIKey: DZCQISWZTDPXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-(3-methylpyridin-2-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}propan-2-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2281854
• LogD (pH = 7.4): 0.99159664
• Log P: 4.0624394
• Molar Refractivity: 103.4513 cm^3
• Polarizability: 40.116005 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -2.0
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7