N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-(thiophen-3-yl)pyridin-2-amine

• ChemBase ID: 688940
• Molecular Formular: C29H34N4O3S
• Molecular Mass: 518.67026
• Monoisotopic Mass: 518.23516197
• SMILES: c1(c(nc(c2cscc2)cc1)N(CC1OCCOC1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CN(c1nc(ccc1C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccsc1)CC1OCCOC1
• InChI: InChI=1S/C29H34N4O3S/c1-31(20-25-21-35-17-18-36-25)28-26(9-10-27(30-28)24-11-19-37-22-24)29(34)33-15-13-32(14-16-33)12-5-8-23-6-3-2-4-7-23/h2-11,19,22,25H,12-18,20-21H2,1H3/b8-5+
• InChIKey: SEXPOAQHENIEMG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-(thiophen-3-yl)pyridin-2-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-(thiophen-3-yl)pyridin-2-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-(3-thienyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6414387
• LogD (pH = 7.4): 4.5098777
• Log P: 4.5453844
• Molar Refractivity: 150.1545 cm^3
• Polarizability: 57.833332 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.92
• LOG S: -5.18
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 8