5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 430894
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: s1c(ccc1C(=O)NCc1ncccc1C)C1N(C/C=C/C(C)C)CCC1
• Canonical SMILES: CC(/C=C/CN1CCCC1c1ccc(s1)C(=O)NCc1ncccc1C)C
• InChI: InChI=1S/C22H29N3OS/c1-16(2)7-5-13-25-14-6-9-19(25)20-10-11-21(27-20)22(26)24-15-18-17(3)8-4-12-23-18/h4-5,7-8,10-12,16,19H,6,9,13-15H2,1-3H3,(H,24,26)/b7-5+
• InChIKey: ANVDAIHLMHIDNP-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(2E)-4-methyl-2-penten-1-yl]-2-pyrrolidinyl}-N-[(3-methyl-2-pyridinyl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9427998
• LogD (pH = 7.4): 3.7619383
• Log P: 4.4510107
• Molar Refractivity: 113.4215 cm^3
• Polarizability: 43.098896 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -4.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7