methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine

• ChemBase ID: 443741
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: C(#Cc1ccc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cc1)c1cncnc1
• Canonical SMILES: CN(Cc1ccc(cc1)C#Cc1cncnc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C26H30N4O/c1-21-3-10-26(31-21)19-30-13-11-24(12-14-30)18-29(2)17-23-7-4-22(5-8-23)6-9-25-15-27-20-28-16-25/h3-5,7-8,10,15-16,20,24H,11-14,17-19H2,1-2H3
• InChIKey: SWRNIBNRLKRRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC Traditional name: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• Synonyms: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[4-(5-pyrimidinylethynyl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8533762
• LogD (pH = 7.4): 0.003125954
• Log P: 3.5838895
• Molar Refractivity: 121.5239 cm^3
• Polarizability: 47.836784 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.9
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 8